MMsINC Database Search


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

MMsINC code: MMs01018241

Type: Neutral
Formula: C₂₂H₁₆Cl₂N₂O

SMILES:

Clc1ccc(cc1)CN1c2c(cc(Cl)cc2)C(=NCC1=O)c1ccccc1

InChI:

InChI=1/C22H16Cl2N2O/c23-17-8-6-15(7-9-17)14-26-20-11-10-18(24)12-19(20)22(25-13-21(26)27)16-4-2-1-3-5-16/h1-12H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.084 kcal/mol

Physical Properties
Molecular Weight: 395.289 g/mol	logS: -7.03388	SlogP: 5.644	Reactive groups: 0

Topological Properties
Globularity: 0.425851	Sterimol/B1: 4.39753	Sterimol/B2: 4.9075	Sterimol/B3: 5.89659
Sterimol/B4: 7.89694	Sterimol/L: 11.8202

Surface and Volume Properties
Accessible surface: 604.002	Positive charged surface: 283.744	Negative charged surface: 320.259	Volume: 356.75
Hydrophobic surface: 560.977	Hydrophilic surface: 43.025

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

Ions/Tautomers related molecules: no related molecules available.