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MMsINC code: MMs01314798

Type: Tautomer
Formula: C₂₂H₁₄Cl₂N₂O₂

SMILES:

Clc1cc(N2C(=O)/C(/c3c(cccc3)C2=O)=C\Nc2ccc(Cl)cc2)ccc1

InChI:

InChI=1/C22H14Cl2N2O2/c23-14-8-10-16(11-9-14)25-13-20-18-6-1-2-7-19(18)21(27)26(22(20)28)17-5-3-4-15(24)12-17/h1-13,25H/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.455 kcal/mol

Physical Properties
Molecular Weight: 409.272 g/mol	logS: -7.10013	SlogP: 5.6334	Reactive groups: 0

Topological Properties
Globularity: 0.0376144	Sterimol/B1: 3.20639	Sterimol/B2: 3.39399	Sterimol/B3: 3.93577
Sterimol/B4: 9.32142	Sterimol/L: 18.0034

Surface and Volume Properties
Accessible surface: 631.02	Positive charged surface: 251.236	Negative charged surface: 379.785	Volume: 357.125
Hydrophobic surface: 569.921	Hydrophilic surface: 61.099

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs01314797
ENAMINE-ZINC03223578