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MMsINC code: MMs03042081

Type: Ionized
Formula: C₂₀H₂₃Cl₂N₂O₂+

SMILES:

Clc1c2c([nH]c(-c3cc(OC)c(OC)cc3)c2CCCC[NH3+])cc(Cl)c1

InChI:

InChI=1/C20H22Cl2N2O2/c1-25-17-7-6-12(9-18(17)26-2)20-14(5-3-4-8-23)19-15(22)10-13(21)11-16(19)24-20/h6-7,9-11,24H,3-5,8,23H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8965 kcal/mol

Physical Properties
Molecular Weight: 394.322 g/mol	logS: -5.74484	SlogP: 4.72347	Reactive groups: 0

Topological Properties
Globularity: 0.201491	Sterimol/B1: 2.494	Sterimol/B2: 6.27438	Sterimol/B3: 7.00811
Sterimol/B4: 8.56757	Sterimol/L: 15.3798

Surface and Volume Properties
Accessible surface: 674.236	Positive charged surface: 462.054	Negative charged surface: 207.353	Volume: 368.25
Hydrophobic surface: 556.568	Hydrophilic surface: 117.668

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03042080
PUBCHEM-ZINC03687523