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MMsINC code: MMs02865445

Type: Ionized
Formula: C₁₃H₂₂Cl₂N₂O+2

SMILES:

Clc1cc(Cl)ccc1OCCC[NH+](CCC[NH3+])C

InChI:

InChI=1/C13H20Cl2N2O/c1-17(7-2-6-16)8-3-9-18-13-5-4-11(14)10-12(13)15/h4-5,10H,2-3,6-9,16H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1967 kcal/mol

Physical Properties
Molecular Weight: 293.238 g/mol	logS: -2.84785	SlogP: 0.909	Reactive groups: 0

Topological Properties
Globularity: 0.0385653	Sterimol/B1: 2.49936	Sterimol/B2: 3.07757	Sterimol/B3: 4.65803
Sterimol/B4: 5.50388	Sterimol/L: 19.3763

Surface and Volume Properties
Accessible surface: 577.096	Positive charged surface: 388.678	Negative charged surface: 188.418	Volume: 285.375
Hydrophobic surface: 458.296	Hydrophilic surface: 118.8

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

MMs02865444
PUBCHEM-ZINC02047559