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MMsINC code: MMs03066118

Type: Ionized
Formula: C₂₀H₂₁Cl₂N₂O₂+

SMILES:

Clc1c2c([nH]c(-c3cc4OCCOc4cc3)c2CCCC[NH3+])c(Cl)cc1

InChI:

InChI=1/C20H20Cl2N2O2/c21-14-5-6-15(22)20-18(14)13(3-1-2-8-23)19(24-20)12-4-7-16-17(11-12)26-10-9-25-16/h4-7,11,24H,1-3,8-10,23H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8385 kcal/mol

Physical Properties
Molecular Weight: 392.306 g/mol	logS: -5.89368	SlogP: 4.47747	Reactive groups: 0

Topological Properties
Globularity: 0.101174	Sterimol/B1: 2.60627	Sterimol/B2: 5.31147	Sterimol/B3: 7.04219
Sterimol/B4: 7.49732	Sterimol/L: 15.0927

Surface and Volume Properties
Accessible surface: 642.721	Positive charged surface: 413.464	Negative charged surface: 223.833	Volume: 356.75
Hydrophobic surface: 524.158	Hydrophilic surface: 118.563

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:

MMs03066117
PUBCHEM-ZINC03739947