MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02244847

Type: Ionized
Formula: C₁₉H₂₀Cl₂N₃O+

SMILES:

Clc1ccccc1C1=NCC(=O)N(c2c1cc(Cl)cc2)CC[NH+](C)C

InChI:

InChI=1/C19H19Cl2N3O/c1-23(2)9-10-24-17-8-7-13(20)11-15(17)19(22-12-18(24)25)14-5-3-4-6-16(14)21/h3-8,11H,9-10,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.27 kcal/mol

Physical Properties
Molecular Weight: 377.295 g/mol	logS: -5.13948	SlogP: 2.3219	Reactive groups: 0

Topological Properties
Globularity: 0.208763	Sterimol/B1: 4.02409	Sterimol/B2: 4.71217	Sterimol/B3: 5.16482
Sterimol/B4: 6.52639	Sterimol/L: 14.9576

Surface and Volume Properties
Accessible surface: 594.093	Positive charged surface: 359.1	Negative charged surface: 234.993	Volume: 350.875
Hydrophobic surface: 500.315	Hydrophilic surface: 93.778

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02244846
NCID-ZINC01589593