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MMsINC code: MMs03042115

Type: Ionized
Formula: C₂₀H₂₃Cl₂N₂O+

SMILES:

Clc1c2c([nH]c(-c3ccccc3OCC)c2CCCC[NH3+])cc(Cl)c1

InChI:

InChI=1/C20H22Cl2N2O/c1-2-25-18-9-4-3-7-14(18)20-15(8-5-6-10-23)19-16(22)11-13(21)12-17(19)24-20/h3-4,7,9,11-12,24H,2,5-6,8,10,23H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0703 kcal/mol

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

Topological Properties
Globularity: 0.364427	Sterimol/B1: 2.22252	Sterimol/B2: 4.11221	Sterimol/B3: 8.66426
Sterimol/B4: 10.3589	Sterimol/L: 13.3208

Surface and Volume Properties
Accessible surface: 656.26	Positive charged surface: 407.749	Negative charged surface: 243.874	Volume: 362.375
Hydrophobic surface: 531.707	Hydrophilic surface: 124.553

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:

MMs03042114
PUBCHEM-ZINC03687560