IMPPAT Phytochemical information: 
2-Quinazolinamine, 3,4-dihydro-N,3-diphenyl-4-(phenylimino)-
2-Quinazolinamine, 3,4-dihydro-N,3-diphenyl-4-(phenylimino)-
Summary

SMILES: c1ccc(cc1)Nc1c2ccccc2n/c(=N\c2ccccc2)/n1c1ccccc1
InChI: InChI=1S/C26H20N4/c1-4-12-20(13-5-1)27-25-23-18-10-11-19-24(23)29-26(28-21-14-6-2-7-15-21)30(25)22-16-8-3-9-17-22/h1-19,27H/b28-26+
InChIKey: IQIMLHUCXRFYBP-BYCLXTJYSA-N
DeepSMILES: cccccc6))Nccccccc6n/c=N\cccccc6)))))))/n%10cccccc6
Scaffold Graph/Node/Bond level: c1ccc(N=c2nc3ccccc3c(Nc3ccccc3)n2-c2ccccc2)cc1
Scaffold Graph/Node level: C1CCC(NC2NC3CCCCC3C(NC3CCCCC3)N2C2CCCCC2)CC1
Scaffold Graph level: C1CCC(CC2CC3CCCCC3C(CC3CCCCC3)C2C2CCCCC2)CC1
Functional groups: c/N=c; c-n(c)c; cNc; cnc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Diazanaphthalenes
ClassyFire Subclass: Benzodiazines
NP Classifier Biosynthetic pathway: Alkaloids|Shikimates and Phenylpropanoids
NP Classifier Superclass: Anthranilic acid alkaloids
Synonymous chemical names:
3,4-dihydro-n,3-diphenyl-4-(phenylimino)-2-quinazolinamine
External chemical identifiers:
CID:CID_633611
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2-Quinazolinamine, 3,4-dihydro-N,3-diphenyl-4-(phenylimino)-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 388.47
Log P RDKit 6
Topological polar surface area (Å2) RDKit 42.21
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 26
Number of heavy atoms RDKit 30
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 4
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 26
Number of sp3 hybridized carbon atoms RDKit 0
Shape complexity RDKit 0
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 4
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 5
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
2-Quinazolinamine, 3,4-dihydro-N,3-diphenyl-4-(phenylimino)-
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 1
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.410111
2-Quinazolinamine, 3,4-dihydro-N,3-diphenyl-4-(phenylimino)-
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Insoluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.44
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No