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MMsINC code: MMs03125344

Type: Neutral
Formula: C₂₀H₂₂Cl₂N₂O₂

SMILES:

Clc1ccc(cc1)/C(/NO)=C\CCCC\C=C(/NO)\c1ccc(Cl)cc1

InChI:

InChI=1/C20H22Cl2N2O2/c21-17-11-7-15(8-12-17)19(23-25)5-3-1-2-4-6-20(24-26)16-9-13-18(22)14-10-16/h5-14,23-26H,1-4H2/b19-5+,20-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.698 kcal/mol

Physical Properties
Molecular Weight: 393.314 g/mol	logS: -5.52144	SlogP: 5.8934	Reactive groups: 0

Topological Properties
Globularity: 0.220618	Sterimol/B1: 3.82592	Sterimol/B2: 4.16508	Sterimol/B3: 5.43361
Sterimol/B4: 7.10438	Sterimol/L: 13.6784

Surface and Volume Properties
Accessible surface: 692.582	Positive charged surface: 366.439	Negative charged surface: 326.143	Volume: 363.625
Hydrophobic surface: 516.617	Hydrophilic surface: 175.965

Pharmacophoric Properties
Hydrogen bond donors: 4	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.