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MMsINC code: MMs01380103

Type: Neutral
Formula: C₂₂H₁₈N₂O

SMILES:

O=C(Nc1ccccc1-c1ccccc1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H18N2O/c25-22(14-17-15-23-20-12-6-4-11-19(17)20)24-21-13-7-5-10-18(21)16-8-2-1-3-9-16/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)=96.9548 kcal/mol

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

Topological Properties
Globularity: 0.0783898	Sterimol/B1: 2.43923	Sterimol/B2: 3.62277	Sterimol/B3: 4.20159
Sterimol/B4: 8.64181	Sterimol/L: 16.4713

Surface and Volume Properties
Accessible surface: 596.869	Positive charged surface: 332.354	Negative charged surface: 256.867	Volume: 327.625
Hydrophobic surface: 524.059	Hydrophilic surface: 72.81

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.