MMsINC Database Search


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

MMsINC code: MMs00352310

Type: Ionized
Formula: C₂₁H₂₀Cl₂NO+

SMILES:

Clc1cc(Cl)cc(C[NH+](Cc2ccccc2)Cc2ccccc2)c1O

InChI:

InChI=1/C21H19Cl2NO/c22-19-11-18(21(25)20(23)12-19)15-24(13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17/h1-12,25H,13-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9331 kcal/mol

Physical Properties
Molecular Weight: 373.303 g/mol	logS: -5.87437	SlogP: 5.2835	Reactive groups: 0

Topological Properties
Globularity: 0.0940197	Sterimol/B1: 2.50913	Sterimol/B2: 3.15445	Sterimol/B3: 4.05566
Sterimol/B4: 11.057	Sterimol/L: 15.7641

Surface and Volume Properties
Accessible surface: 604.406	Positive charged surface: 293.339	Negative charged surface: 311.067	Volume: 356.125
Hydrophobic surface: 571.816	Hydrophilic surface: 32.59

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00352309
ASINEX-ZINC04559556