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MMsINC code: MMs03468887

Type: Neutral
Formula: C₁₂H₁₈ClN

SMILES:

Clc1ccc(cc1)C(N)CCCCC

InChI:

InChI=1/C12H18ClN/c1-2-3-4-5-12(14)10-6-8-11(13)9-7-10/h6-9,12H,2-5,14H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3369 kcal/mol

Physical Properties
Molecular Weight: 211.736 g/mol	logS: -3.85873	SlogP: 4.0156	Reactive groups: 0

Topological Properties
Globularity: 0.0887353	Sterimol/B1: 2.59277	Sterimol/B2: 3.20416	Sterimol/B3: 4.13921
Sterimol/B4: 4.36833	Sterimol/L: 15.9345

Surface and Volume Properties
Accessible surface: 461.12	Positive charged surface: 278.45	Negative charged surface: 182.671	Volume: 224.125
Hydrophobic surface: 391.284	Hydrophilic surface: 69.836

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03468888
PUBCHEM-ZINC05973362