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MMsINC code: MMs01067676

Type: Neutral
Formula: C₂₂H₁₈N₂O

SMILES:

O=C(Nc1ccc(cc1)-c1ccccc1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H18N2O/c25-22(14-18-15-23-21-9-5-4-8-20(18)21)24-19-12-10-17(11-13-19)16-6-2-1-3-7-16/h1-13,15,23H,14H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8378 kcal/mol

Physical Properties
Molecular Weight: 326.399 g/mol	logS: -6.13262	SlogP: 5.01607	Reactive groups: 0

Topological Properties
Globularity: 0.0834056	Sterimol/B1: 3.18317	Sterimol/B2: 4.50879	Sterimol/B3: 5.00221
Sterimol/B4: 5.87564	Sterimol/L: 18.1131

Surface and Volume Properties
Accessible surface: 603.714	Positive charged surface: 327.178	Negative charged surface: 262.849	Volume: 326.75
Hydrophobic surface: 522.323	Hydrophilic surface: 81.391

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.