MMsINC Database Search


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MMsINC code: MMs00285794

Type: Neutral
Formula: C₂₂H₁₆Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1\C=N\c1cc(ccc1)-c1oc2c(n1)cc(cc2C)C

InChI:

InChI=1/C22H16Cl2N2O/c1-13-8-14(2)21-20(9-13)26-22(27-21)15-4-3-5-18(10-15)25-12-16-6-7-17(23)11-19(16)24/h3-12H,1-2H3/b25-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.704 kcal/mol

Physical Properties
Molecular Weight: 395.289 g/mol	logS: -8.72826	SlogP: 7.16904	Reactive groups: 0

Topological Properties
Globularity: 0.0162143	Sterimol/B1: 2.30333	Sterimol/B2: 2.86524	Sterimol/B3: 3.90802
Sterimol/B4: 8.88877	Sterimol/L: 19.9037

Surface and Volume Properties
Accessible surface: 672.945	Positive charged surface: 335.065	Negative charged surface: 337.88	Volume: 359.75
Hydrophobic surface: 624.783	Hydrophilic surface: 48.162

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

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Ions/Tautomers related molecules: no related molecules available.