MMsINC Database Search


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MMsINC code: MMs02652404

Type: Neutral
Formula: C₂₂H₁₈N₂O

SMILES:

Oc1ccccc1-c1[nH]c(c(n1)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C22H18N2O/c1-15-11-13-17(14-12-15)21-20(16-7-3-2-4-8-16)23-22(24-21)18-9-5-6-10-19(18)25/h2-14,25H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4032 kcal/mol

Physical Properties
Molecular Weight: 326.399 g/mol	logS: -7.57709	SlogP: 5.42472	Reactive groups: 0

Topological Properties
Globularity: 0.0343001	Sterimol/B1: 2.37354	Sterimol/B2: 2.79014	Sterimol/B3: 3.31748
Sterimol/B4: 9.38588	Sterimol/L: 16.3948

Surface and Volume Properties
Accessible surface: 584.304	Positive charged surface: 345.087	Negative charged surface: 239.217	Volume: 330.125
Hydrophobic surface: 530.527	Hydrophilic surface: 53.777

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.