MMsINC Database Search


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MMsINC code: MMs01665165

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

Oc1cc(NC(=O)CCc2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C17H16N2O2/c20-14-5-3-4-13(10-14)19-17(21)9-8-12-11-18-16-7-2-1-6-15(12)16/h1-7,10-11,18,20H,8-9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4339 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.22621	SlogP: 3.44477	Reactive groups: 0

Topological Properties
Globularity: 0.0549852	Sterimol/B1: 2.5471	Sterimol/B2: 2.81945	Sterimol/B3: 3.98257
Sterimol/B4: 6.51753	Sterimol/L: 16.8621

Surface and Volume Properties
Accessible surface: 542.129	Positive charged surface: 323.439	Negative charged surface: 213.97	Volume: 274.875
Hydrophobic surface: 401.606	Hydrophilic surface: 140.523

Pharmacophoric Properties
Hydrogen bond donors: 3	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.