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MMsINC code: MMs02807812

Type: Ionized
Formula: C₁₈H₂₆ClN₂O+

SMILES:

Clc1cc(ccc1)C(=O)N1CC[NH+](CC1)C1CCCCC1C

InChI:

InChI=1/C18H25ClN2O/c1-14-5-2-3-8-17(14)20-9-11-21(12-10-20)18(22)15-6-4-7-16(19)13-15/h4,6-7,13-14,17H,2-3,5,8-12H2,1H3/p+1/t14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2778 kcal/mol

Physical Properties
Molecular Weight: 321.872 g/mol	logS: -3.85456	SlogP: 2.2594	Reactive groups: 0

Topological Properties
Globularity: 0.135127	Sterimol/B1: 2.36576	Sterimol/B2: 3.82991	Sterimol/B3: 4.66585
Sterimol/B4: 6.73505	Sterimol/L: 15.6244

Surface and Volume Properties
Accessible surface: 573.706	Positive charged surface: 382.738	Negative charged surface: 190.968	Volume: 325
Hydrophobic surface: 513.391	Hydrophilic surface: 60.315

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02807811
PUBCHEM-ZINC01456777