MMsINC Database Search


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MMsINC code: MMs01623603

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)COc1ccc(cc1OC)\C=C(/C#N)\c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.488 kcal/mol

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

Topological Properties
Globularity: 0.035909	Sterimol/B1: 2.29422	Sterimol/B2: 2.87836	Sterimol/B3: 4.41337
Sterimol/B4: 8.29268	Sterimol/L: 21.6693

Surface and Volume Properties
Accessible surface: 666.814	Positive charged surface: 374.514	Negative charged surface: 292.3	Volume: 356.375
Hydrophobic surface: 585.101	Hydrophilic surface: 81.713

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.