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MMsINC code: MMs00742126

Type: Ionized
Formula: C₁₄H₂₀Cl₂NO+

SMILES:

Clc1c(OCCC[NH+]2CCCCC2)cccc1Cl

InChI:

InChI=1/C14H19Cl2NO/c15-12-6-4-7-13(14(12)16)18-11-5-10-17-8-2-1-3-9-17/h4,6-7H,1-3,5,8-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3491 kcal/mol

Physical Properties
Molecular Weight: 289.226 g/mol	logS: -3.73326	SlogP: 2.8311	Reactive groups: 0

Topological Properties
Globularity: 0.037194	Sterimol/B1: 2.47048	Sterimol/B2: 2.96595	Sterimol/B3: 3.66702
Sterimol/B4: 6.148	Sterimol/L: 16.908

Surface and Volume Properties
Accessible surface: 535.33	Positive charged surface: 339.775	Negative charged surface: 195.555	Volume: 277
Hydrophobic surface: 513.385	Hydrophilic surface: 21.945

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

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Parent related molecule:

MMs00742125
CHEMBRIDGE-ZINC02931862