MMsINC Database Search


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MMsINC code: MMs00771071

Type: Neutral
Formula: C₁₄H₁₉ClN₂O

SMILES:

Clc1cc(NC(=O)N2CCCCCC2)ccc1C

InChI:

InChI=1/C14H19ClN2O/c1-11-6-7-12(10-13(11)15)16-14(18)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4146 kcal/mol

Physical Properties
Molecular Weight: 266.772 g/mol	logS: -3.17288	SlogP: 4.05632	Reactive groups: 0

Topological Properties
Globularity: 0.070983	Sterimol/B1: 2.94125	Sterimol/B2: 4.0123	Sterimol/B3: 4.27917
Sterimol/B4: 4.47402	Sterimol/L: 14.3854

Surface and Volume Properties
Accessible surface: 488.509	Positive charged surface: 311.081	Negative charged surface: 177.427	Volume: 258.25
Hydrophobic surface: 461.421	Hydrophilic surface: 27.088

Pharmacophoric Properties
Hydrogen bond donors: 1	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.