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MMsINC code: MMs02649536

Type: Ionized
Formula: C₁₃H₂₂ClN₂+

SMILES:

Clc1cc(ccc1)C[NH+](CCN(C)C)CC

InChI:

InChI=1/C13H21ClN2/c1-4-16(9-8-15(2)3)11-12-6-5-7-13(14)10-12/h5-7,10H,4,8-9,11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6841 kcal/mol

Physical Properties
Molecular Weight: 241.786 g/mol	logS: -2.19133	SlogP: 1.5728	Reactive groups: 0

Topological Properties
Globularity: 0.197974	Sterimol/B1: 2.48286	Sterimol/B2: 4.16998	Sterimol/B3: 4.58534
Sterimol/B4: 8.23135	Sterimol/L: 12.5628

Surface and Volume Properties
Accessible surface: 507.184	Positive charged surface: 356.364	Negative charged surface: 150.82	Volume: 261.25
Hydrophobic surface: 468.42	Hydrophilic surface: 38.764

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

search links for this molecule:

Parent related molecule:

MMs02649535
PUBCHEM-ZINC00278969