MMsINC Database Search


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MMsINC code: MMs00550977

Type: Neutral
Formula: C₂₅H₁₇NO₂

SMILES:

O=C1N(C(c2ccccc2)c2ccccc2)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C25H17NO2/c27-24-20-15-7-13-17-14-8-16-21(22(17)20)25(28)26(24)23(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-16,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.458 kcal/mol

Physical Properties
Molecular Weight: 363.416 g/mol	logS: -7.34841	SlogP: 5.3209	Reactive groups: 0

Topological Properties
Globularity: 0.201238	Sterimol/B1: 2.45781	Sterimol/B2: 3.35699	Sterimol/B3: 5.26654
Sterimol/B4: 8.78707	Sterimol/L: 14.0052

Surface and Volume Properties
Accessible surface: 587.41	Positive charged surface: 302.198	Negative charged surface: 274.422	Volume: 349.375
Hydrophobic surface: 554.326	Hydrophilic surface: 33.084

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.