MMsINC Database Search


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MMsINC code: MMs01229491

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

o1cccc1C(=O)Nc1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C17H16N2O2/c20-17(16-6-3-9-21-16)18-11-7-8-15-13(10-11)12-4-1-2-5-14(12)19-15/h3,6-10,19H,1-2,4-5H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9961 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.48515	SlogP: 3.89194	Reactive groups: 0

Topological Properties
Globularity: 0.0221539	Sterimol/B1: 2.66299	Sterimol/B2: 3.1449	Sterimol/B3: 3.20379
Sterimol/B4: 6.924	Sterimol/L: 16.2831

Surface and Volume Properties
Accessible surface: 517.941	Positive charged surface: 329.521	Negative charged surface: 183.034	Volume: 271.375
Hydrophobic surface: 436.84	Hydrophilic surface: 81.101

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.