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MMsINC code: MMs01105940

Type: Ionized
Formula: C₂₀H₂₀Cl₄N₃O₂+

SMILES:

Clc1cc(Cl)ccc1C(=O)N1CC[NH+](CC1)CCNC(=O)c1ccc(Cl)cc1Cl

InChI:

InChI=1/C20H19Cl4N3O2/c21-13-1-3-15(17(23)11-13)19(28)25-5-6-26-7-9-27(10-8-26)20(29)16-4-2-14(22)12-18(16)24/h1-4,11-12H,5-10H2,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6334 kcal/mol

Physical Properties
Molecular Weight: 476.211 g/mol	logS: -6.32499	SlogP: 3.0709	Reactive groups: 0

Topological Properties
Globularity: 0.0436898	Sterimol/B1: 2.86605	Sterimol/B2: 3.52379	Sterimol/B3: 4.18338
Sterimol/B4: 6.60131	Sterimol/L: 21.7323

Surface and Volume Properties
Accessible surface: 710.156	Positive charged surface: 332.661	Negative charged surface: 377.495	Volume: 405.875
Hydrophobic surface: 623.609	Hydrophilic surface: 86.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01105939
CHEMSTAR-ZINC04113238