MMsINC Database Search


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MMsINC code: MMs00828306

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

Oc1ccccc1\C=C(\C(=O)Nc1cc(ccc1)C)/C#N

InChI:

InChI=1/C17H14N2O2/c1-12-5-4-7-15(9-12)19-17(21)14(11-18)10-13-6-2-3-8-16(13)20/h2-10,20H,1H3,(H,19,21)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8823 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.35962	SlogP: 3.2463	Reactive groups: 0

Topological Properties
Globularity: 0.0745791	Sterimol/B1: 2.74143	Sterimol/B2: 4.23033	Sterimol/B3: 4.77379
Sterimol/B4: 6.68526	Sterimol/L: 14.6421

Surface and Volume Properties
Accessible surface: 522.714	Positive charged surface: 297.951	Negative charged surface: 224.763	Volume: 270.875
Hydrophobic surface: 388.611	Hydrophilic surface: 134.103

Pharmacophoric Properties
Hydrogen bond donors: 2	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.