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MMsINC code: MMs03042095

Type: Ionized
Formula: C₂₀H₂₃Cl₂N₂O₂+

SMILES:

Clc1c2c([nH]c(-c3c(OC)cccc3OC)c2CCCC[NH3+])cc(Cl)c1

InChI:

InChI=1/C20H22Cl2N2O2/c1-25-16-7-5-8-17(26-2)19(16)20-13(6-3-4-9-23)18-14(22)10-12(21)11-15(18)24-20/h5,7-8,10-11,24H,3-4,6,9,23H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3776 kcal/mol

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

Topological Properties
Globularity: 0.438091	Sterimol/B1: 2.2076	Sterimol/B2: 4.99029	Sterimol/B3: 9.47931
Sterimol/B4: 9.81561	Sterimol/L: 13.0707

Surface and Volume Properties
Accessible surface: 664.49	Positive charged surface: 448.037	Negative charged surface: 211.585	Volume: 368.875
Hydrophobic surface: 564.884	Hydrophilic surface: 99.606

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:

MMs03042094
PUBCHEM-ZINC03687542