MMsINC Database Search


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MMsINC code: MMs01623391

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₂

SMILES:

Clc1ccccc1COc1ccc(cc1OC)\C=C(/C#N)\c1ncccc1

InChI:

InChI=1/C22H17ClN2O2/c1-26-22-13-16(12-18(14-24)20-8-4-5-11-25-20)9-10-21(22)27-15-17-6-2-3-7-19(17)23/h2-13H,15H2,1H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.711 kcal/mol

Physical Properties
Molecular Weight: 376.843 g/mol	logS: -5.51685	SlogP: 5.65318	Reactive groups: 0

Topological Properties
Globularity: 0.0150088	Sterimol/B1: 2.31083	Sterimol/B2: 3.15287	Sterimol/B3: 3.31263
Sterimol/B4: 9.50574	Sterimol/L: 20.4586

Surface and Volume Properties
Accessible surface: 659.049	Positive charged surface: 374.16	Negative charged surface: 284.889	Volume: 357.5
Hydrophobic surface: 583.494	Hydrophilic surface: 75.555

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.