MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00828492

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

Oc1ccccc1\C=C(\C(=O)Nc1ccc(cc1)C)/C#N

InChI:

InChI=1/C17H14N2O2/c1-12-6-8-15(9-7-12)19-17(21)14(11-18)10-13-4-2-3-5-16(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)=94.124 kcal/mol

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

Topological Properties
Globularity: 0.0671195	Sterimol/B1: 3.00969	Sterimol/B2: 3.74914	Sterimol/B3: 3.80136
Sterimol/B4: 8.07373	Sterimol/L: 14.3996

Surface and Volume Properties
Accessible surface: 524.792	Positive charged surface: 298.37	Negative charged surface: 226.422	Volume: 271.75
Hydrophobic surface: 388.217	Hydrophilic surface: 136.575

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.