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MMsINC code: MMs03400284

Type: Neutral
Formula: C₁₅H₂₂ClN

SMILES:

ClC1(CCN(CC1)CCCC)c1ccccc1

InChI:

InChI=1/C15H22ClN/c1-2-3-11-17-12-9-15(16,10-13-17)14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4131 kcal/mol

Physical Properties
Molecular Weight: 251.801 g/mol	logS: -3.61819	SlogP: 4.3281	Reactive groups: 0

Topological Properties
Globularity: 0.0750907	Sterimol/B1: 2.63904	Sterimol/B2: 2.66663	Sterimol/B3: 5.0041
Sterimol/B4: 5.39719	Sterimol/L: 16.4088

Surface and Volume Properties
Accessible surface: 495.007	Positive charged surface: 330.85	Negative charged surface: 164.157	Volume: 264
Hydrophobic surface: 427.367	Hydrophilic surface: 67.64

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

MMs03400285
PUBCHEM-ZINC05821254