MMsINC Database Search


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MMsINC code: MMs03376735

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)Cc1ccc(cc1)-c1ccc(cc1)CN

InChI:

InChI=1/C15H15NO2/c16-10-12-3-7-14(8-4-12)13-5-1-11(2-6-13)9-15(17)18/h1-8H,9-10,16H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0742 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.50705	SlogP: 2.70577	Reactive groups: 0

Topological Properties
Globularity: 0.0402442	Sterimol/B1: 2.097	Sterimol/B2: 2.42091	Sterimol/B3: 4.06116
Sterimol/B4: 4.85588	Sterimol/L: 16.4398

Surface and Volume Properties
Accessible surface: 483.387	Positive charged surface: 291.824	Negative charged surface: 180.492	Volume: 240.5
Hydrophobic surface: 313.427	Hydrophilic surface: 169.96

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.