MMsINC Database Search


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MMsINC code: MMs00181474

Type: Neutral
Formula: C₂₀H₁₄Cl₂N₂O₃

SMILES:

Clc1ccc(cc1)C(=O)N\C(=C\c1occc1)\C(=O)Nc1ccc(Cl)cc1

InChI:

InChI=1/C20H14Cl2N2O3/c21-14-5-3-13(4-6-14)19(25)24-18(12-17-2-1-11-27-17)20(26)23-16-9-7-15(22)8-10-16/h1-12H,(H,23,26)(H,24,25)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8733 kcal/mol

Physical Properties
Molecular Weight: 401.249 g/mol	logS: -7.08686	SlogP: 4.996	Reactive groups: 0

Topological Properties
Globularity: 0.0419404	Sterimol/B1: 2.77221	Sterimol/B2: 3.37135	Sterimol/B3: 3.50503
Sterimol/B4: 11.1674	Sterimol/L: 16.3574

Surface and Volume Properties
Accessible surface: 634.531	Positive charged surface: 267.922	Negative charged surface: 366.609	Volume: 348.625
Hydrophobic surface: 577.989	Hydrophilic surface: 56.542

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.