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MMsINC code: MMs03042085

Type: Ionized
Formula: C₂₀H₂₃Cl₂N₂O+

SMILES:

Clc1c2c([nH]c(-c3ccc(OCC)cc3)c2CCCC[NH3+])cc(Cl)c1

InChI:

InChI=1/C20H22Cl2N2O/c1-2-25-15-8-6-13(7-9-15)20-16(5-3-4-10-23)19-17(22)11-14(21)12-18(19)24-20/h6-9,11-12,24H,2-5,10,23H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0284 kcal/mol

Physical Properties
Molecular Weight: 378.323 g/mol	logS: -6.02167	SlogP: 5.10497	Reactive groups: 0

Topological Properties
Globularity: 0.0723349	Sterimol/B1: 3.48971	Sterimol/B2: 3.96187	Sterimol/B3: 7.09409
Sterimol/B4: 7.52663	Sterimol/L: 16.944

Surface and Volume Properties
Accessible surface: 665.665	Positive charged surface: 415.385	Negative charged surface: 245.826	Volume: 361.625
Hydrophobic surface: 533.388	Hydrophilic surface: 132.277

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:

MMs03042084
PUBCHEM-ZINC03687531