MMsINC Database Search


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MMsINC code: MMs00739320

Type: Ionized
Formula: C₁₄H₂₂Cl₂NO+

SMILES:

Clc1cc(Cl)ccc1OCCCC[NH+](CC)CC

InChI:

InChI=1/C14H21Cl2NO/c1-3-17(4-2)9-5-6-10-18-14-8-7-12(15)11-13(14)16/h7-8,11H,3-6,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2096 kcal/mol

Physical Properties
Molecular Weight: 291.242 g/mol	logS: -3.8353	SlogP: 3.0771	Reactive groups: 0

Topological Properties
Globularity: 0.0525859	Sterimol/B1: 2.34169	Sterimol/B2: 3.36995	Sterimol/B3: 3.93276
Sterimol/B4: 6.77124	Sterimol/L: 17.3093

Surface and Volume Properties
Accessible surface: 570.081	Positive charged surface: 342.164	Negative charged surface: 227.916	Volume: 289
Hydrophobic surface: 511.564	Hydrophilic surface: 58.517

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:

MMs00739319
CHEMBRIDGE-ZINC02901984