MMsINC Database Search


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MMsINC code: MMs02902061

Type: Neutral
Formula: C₁₂H₁₆ClN

SMILES:

ClC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C12H16ClN/c13-12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6974 kcal/mol

Physical Properties
Molecular Weight: 209.72 g/mol	logS: -2.57399	SlogP: 3.5761	Reactive groups: 0

Topological Properties
Globularity: 0.138523	Sterimol/B1: 3.00128	Sterimol/B2: 3.53586	Sterimol/B3: 4.02896
Sterimol/B4: 4.25678	Sterimol/L: 13.0447

Surface and Volume Properties
Accessible surface: 426.325	Positive charged surface: 262.411	Negative charged surface: 163.914	Volume: 213.75
Hydrophobic surface: 353.302	Hydrophilic surface: 73.023

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

MMs02902062
PUBCHEM-ZINC02566483