MMsINC Database Search


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MMsINC code: MMs02945925

Type: Neutral
Formula: C₂₄H₁₆Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1COc1ccc(cc1OC)\C=C(/C#N)\c1ccc(cc1)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.435 kcal/mol

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

Topological Properties
Globularity: 0.0274091	Sterimol/B1: 2.32263	Sterimol/B2: 3.678	Sterimol/B3: 3.84506
Sterimol/B4: 9.56153	Sterimol/L: 23.6583

Surface and Volume Properties
Accessible surface: 726.156	Positive charged surface: 345.45	Negative charged surface: 380.706	Volume: 396.5
Hydrophobic surface: 583.356	Hydrophilic surface: 142.8

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.