MMsINC Database Search


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MMsINC code: MMs02340168

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

OC1(CCCCC1)Cc1ccccc1C(=O)N

InChI:

InChI=1/C14H19NO2/c15-13(16)12-7-3-2-6-11(12)10-14(17)8-4-1-5-9-14/h2-3,6-7,17H,1,4-5,8-10H2,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.093 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -2.94063	SlogP: 2.02317	Reactive groups: 0

Topological Properties
Globularity: 0.143522	Sterimol/B1: 2.55516	Sterimol/B2: 3.4331	Sterimol/B3: 3.80728
Sterimol/B4: 7.25403	Sterimol/L: 11.9301

Surface and Volume Properties
Accessible surface: 433.668	Positive charged surface: 299.483	Negative charged surface: 134.185	Volume: 236.875
Hydrophobic surface: 338.235	Hydrophilic surface: 95.433

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.