MMsINC Database Search


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MMsINC code: MMs03865477

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

o1c(ccc1\C=C(/C(=O)NCc1ccccc1)\C#N)-c1ccc(cc1)C

InChI:

InChI=1/C22H18N2O2/c1-16-7-9-18(10-8-16)21-12-11-20(26-21)13-19(14-23)22(25)24-15-17-5-3-2-4-6-17/h2-13H,15H2,1H3,(H,24,25)/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1185 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -6.81236	SlogP: 4.7448	Reactive groups: 0

Topological Properties
Globularity: 0.0509433	Sterimol/B1: 2.3018	Sterimol/B2: 3.48311	Sterimol/B3: 3.79961
Sterimol/B4: 9.69024	Sterimol/L: 16.5491

Surface and Volume Properties
Accessible surface: 634.554	Positive charged surface: 348.673	Negative charged surface: 285.881	Volume: 342.5
Hydrophobic surface: 531.603	Hydrophilic surface: 102.951

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.