MMsINC Database Search


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MMsINC code: MMs00052260

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(Cc1ccccc1)c1cc2c([nH]cc2CCNC(=O)C)cc1

InChI:

InChI=1/C19H20N2O2/c1-14(22)20-10-9-16-12-21-19-8-7-17(11-18(16)19)23-13-15-5-3-2-4-6-15/h2-8,11-12,21H,9-10,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4007 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.70802	SlogP: 3.69187	Reactive groups: 0

Topological Properties
Globularity: 0.054037	Sterimol/B1: 2.32979	Sterimol/B2: 3.4427	Sterimol/B3: 3.83919
Sterimol/B4: 9.61289	Sterimol/L: 16.7678

Surface and Volume Properties
Accessible surface: 604.751	Positive charged surface: 369.974	Negative charged surface: 230.504	Volume: 312.125
Hydrophobic surface: 491.632	Hydrophilic surface: 113.119

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.