MMsINC Database Search


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MMsINC code: MMs01388385

Type: Neutral
Formula: C₁₂H₁₈ClN

SMILES:

Clc1ccc(cc1)CNCCCCC

InChI:

InChI=1/C12H18ClN/c1-2-3-4-9-14-10-11-5-7-12(13)8-6-11/h5-8,14H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2236 kcal/mol

Physical Properties
Molecular Weight: 211.736 g/mol	logS: -3.41909	SlogP: 3.8862	Reactive groups: 0

Topological Properties
Globularity: 0.0552966	Sterimol/B1: 3.32009	Sterimol/B2: 3.50665	Sterimol/B3: 3.62634
Sterimol/B4: 3.65764	Sterimol/L: 16.978

Surface and Volume Properties
Accessible surface: 477.304	Positive charged surface: 300.211	Negative charged surface: 177.093	Volume: 225.25
Hydrophobic surface: 432.513	Hydrophilic surface: 44.791

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

MMs01388386
ENAMINE-ZINC03349133