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MMsINC code: MMs03042117

Type: Ionized
Formula: C₂₀H₂₃Cl₂N₂O+

SMILES:

Clc1c2c([nH]c(-c3cccc(C)c3OC)c2CCCC[NH3+])cc(Cl)c1

InChI:

InChI=1/C20H22Cl2N2O/c1-12-6-5-8-15(20(12)25-2)19-14(7-3-4-9-23)18-16(22)10-13(21)11-17(18)24-19/h5-6,8,10-11,24H,3-4,7,9,23H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5874 kcal/mol

Physical Properties
Molecular Weight: 378.323 g/mol	logS: -5.85493	SlogP: 5.02329	Reactive groups: 0

Topological Properties
Globularity: 0.104977	Sterimol/B1: 3.40575	Sterimol/B2: 3.64988	Sterimol/B3: 3.70594
Sterimol/B4: 10.7884	Sterimol/L: 14.9296

Surface and Volume Properties
Accessible surface: 634.16	Positive charged surface: 396.546	Negative charged surface: 233.435	Volume: 360.5
Hydrophobic surface: 530.789	Hydrophilic surface: 103.371

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs03042116
PUBCHEM-ZINC03687562