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MMsINC code: MMs00333001

Type: Ionized
Formula: C₁₈H₂₀Cl₂N₃O₃+

SMILES:

Clc1ccc(Cl)cc1NC(=O)C[NH+]1CCC(NC(=O)c2occc2)CC1

InChI:

InChI=1/C18H19Cl2N3O3/c19-12-3-4-14(20)15(10-12)22-17(24)11-23-7-5-13(6-8-23)21-18(25)16-2-1-9-26-16/h1-4,9-10,13H,5-8,11H2,(H,21,25)(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.635 kcal/mol

Physical Properties
Molecular Weight: 397.282 g/mol	logS: -5.17347	SlogP: 2.0022	Reactive groups: 0

Topological Properties
Globularity: 0.0441528	Sterimol/B1: 3.50418	Sterimol/B2: 3.74502	Sterimol/B3: 4.44411
Sterimol/B4: 5.84512	Sterimol/L: 20.4727

Surface and Volume Properties
Accessible surface: 661.136	Positive charged surface: 345.721	Negative charged surface: 315.416	Volume: 353.5
Hydrophobic surface: 560.559	Hydrophilic surface: 100.577

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00333000
ASINEX-ZINC04400434