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MMsINC code: MMs01441748

Type: Ionized
Formula: C₁₈H₂₁Cl₂N₂O+

SMILES:

Clc1cccc(Cl)c1CC(=O)NCC([NH+](C)C)c1ccccc1

InChI:

InChI=1/C18H20Cl2N2O/c1-22(2)17(13-7-4-3-5-8-13)12-21-18(23)11-14-15(19)9-6-10-16(14)20/h3-10,17H,11-12H2,1-2H3,(H,21,23)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6665 kcal/mol

Physical Properties
Molecular Weight: 352.285 g/mol	logS: -4.70246	SlogP: 2.63337	Reactive groups: 0

Topological Properties
Globularity: 0.0983286	Sterimol/B1: 2.05164	Sterimol/B2: 3.79831	Sterimol/B3: 5.76431
Sterimol/B4: 5.81917	Sterimol/L: 17.1248

Surface and Volume Properties
Accessible surface: 589.418	Positive charged surface: 349.514	Negative charged surface: 239.904	Volume: 338.5
Hydrophobic surface: 531.614	Hydrophilic surface: 57.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01441747
ENAMINE-ZINC03437591