MMsINC Database Search


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MMsINC code: MMs02329251

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(Cc1ccccc1)c1cc2c([nH]cc2CC(=O)N)cc1

InChI:

InChI=1/C17H16N2O2/c18-17(20)8-13-10-19-16-7-6-14(9-15(13)16)21-11-12-4-2-1-3-5-12/h1-7,9-10,19H,8,11H2,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1896 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.80665	SlogP: 3.04107	Reactive groups: 0

Topological Properties
Globularity: 0.0604112	Sterimol/B1: 3.54464	Sterimol/B2: 3.75304	Sterimol/B3: 3.93805
Sterimol/B4: 6.62007	Sterimol/L: 15.4312

Surface and Volume Properties
Accessible surface: 540.415	Positive charged surface: 323.545	Negative charged surface: 213.337	Volume: 274.125
Hydrophobic surface: 382.064	Hydrophilic surface: 158.351

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.