MMsINC Database Search


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MMsINC code: MMs02937022

Type: Neutral
Formula: C₂₄H₁₆Cl₂N₂O₂

SMILES:

Clc1cc(cc(OC)c1OCc1ccccc1C#N)\C=C(\C#N)/c1ccc(Cl)cc1

InChI:

InChI=1/C24H16Cl2N2O2/c1-29-23-12-16(10-20(14-28)17-6-8-21(25)9-7-17)11-22(26)24(23)30-15-19-5-3-2-4-18(19)13-27/h2-12H,15H2,1H3/b20-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.826 kcal/mol

Physical Properties
Molecular Weight: 435.31 g/mol	logS: -7.70729	SlogP: 6.78327	Reactive groups: 0

Topological Properties
Globularity: 0.113617	Sterimol/B1: 2.03251	Sterimol/B2: 2.78373	Sterimol/B3: 6.75055
Sterimol/B4: 10.4604	Sterimol/L: 17.7203

Surface and Volume Properties
Accessible surface: 696.508	Positive charged surface: 342.644	Negative charged surface: 353.864	Volume: 398.25
Hydrophobic surface: 548.292	Hydrophilic surface: 148.216

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.