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MMsINC code: MMs03352424

Type: Neutral
Formula: C₁₂H₁₄ClN

SMILES:

Clc1ccc(cc1)C=1CCN(CC=1)C

InChI:

InChI=1/C12H14ClN/c1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h2-6H,7-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4232 kcal/mol

Physical Properties
Molecular Weight: 207.704 g/mol	logS: -2.53679	SlogP: 3.0589	Reactive groups: 0

Topological Properties
Globularity: 0.0887136	Sterimol/B1: 2.90989	Sterimol/B2: 3.39458	Sterimol/B3: 3.42279
Sterimol/B4: 3.4303	Sterimol/L: 14.1979

Surface and Volume Properties
Accessible surface: 428.053	Positive charged surface: 276.882	Negative charged surface: 151.171	Volume: 209.625
Hydrophobic surface: 404.281	Hydrophilic surface: 23.772

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03352425
PUBCHEM-ZINC05699244