MMsINC Database Search


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MMsINC code: MMs02170239

Type: Neutral
Formula: C₂₂H₁₆N₂O₂

SMILES:

O(C(=O)c1cc(ccc1)C)c1ccc(cc1)\C=C(/C#N)\c1ncccc1

InChI:

InChI=1/C22H16N2O2/c1-16-5-4-6-18(13-16)22(25)26-20-10-8-17(9-11-20)14-19(15-23)21-7-2-3-12-24-21/h2-14H,1H3/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.469 kcal/mol

Physical Properties
Molecular Weight: 340.382 g/mol	logS: -5.50188	SlogP: 4.6734	Reactive groups: 0

Topological Properties
Globularity: 0.0370204	Sterimol/B1: 2.49048	Sterimol/B2: 2.52829	Sterimol/B3: 4.68945
Sterimol/B4: 5.36266	Sterimol/L: 20.5726

Surface and Volume Properties
Accessible surface: 621.401	Positive charged surface: 348.992	Negative charged surface: 272.409	Volume: 337.375
Hydrophobic surface: 525.665	Hydrophilic surface: 95.736

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.