MMsINC Database Search


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

MMsINC code: MMs01120418

Type: Tautomer
Formula: C₂₂H₁₇ClN₂

SMILES:

Clc1nccn1C(c1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H17ClN2/c23-21-24-16-17-25(21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.049 kcal/mol

Physical Properties
Molecular Weight: 344.845 g/mol	logS: -6.52284	SlogP: 5.6882	Reactive groups: 0

Topological Properties
Globularity: 0.666525	Sterimol/B1: 3.3765	Sterimol/B2: 3.69221	Sterimol/B3: 7.20151
Sterimol/B4: 8.25135	Sterimol/L: 11.6811

Surface and Volume Properties
Accessible surface: 541.628	Positive charged surface: 296.933	Negative charged surface: 244.694	Volume: 332.375
Hydrophobic surface: 511.379	Hydrophilic surface: 30.249

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

MMs01120417
COMBIBLOCK-ZINC04362897