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MMsINC code: MMs03041655

Type: Ionized
Formula: C₁₉H₂₁Cl₂N₂O+

SMILES:

Clc1c2[nH]c(-c3ccccc3OC)c(c2ccc1Cl)CCCC[NH3+]

InChI:

InChI=1/C19H20Cl2N2O/c1-24-16-8-3-2-7-14(16)18-12(6-4-5-11-22)13-9-10-15(20)17(21)19(13)23-18/h2-3,7-10,23H,4-6,11,22H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6752 kcal/mol

Physical Properties
Molecular Weight: 364.296 g/mol	logS: -5.69446	SlogP: 4.71487	Reactive groups: 0

Topological Properties
Globularity: 0.252618	Sterimol/B1: 2.40398	Sterimol/B2: 3.40355	Sterimol/B3: 7.47481
Sterimol/B4: 9.55815	Sterimol/L: 14.9545

Surface and Volume Properties
Accessible surface: 631.763	Positive charged surface: 396.371	Negative charged surface: 231.389	Volume: 344.125
Hydrophobic surface: 534.074	Hydrophilic surface: 97.689

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03041654
PUBCHEM-ZINC03686818