MMsINC Database Search


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

MMsINC code: MMs02733974

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(c1cc(ccc1)\C=C(/C(=O)NCC)\C#N)c1ccccc1

InChI:

InChI=1/C18H16N2O2/c1-2-20-18(21)15(13-19)11-14-7-6-10-17(12-14)22-16-8-4-3-5-9-16/h3-12H,2H2,1H3,(H,20,21)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9426 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.53371	SlogP: 3.52198	Reactive groups: 0

Topological Properties
Globularity: 0.0618668	Sterimol/B1: 3.56574	Sterimol/B2: 3.62118	Sterimol/B3: 4.33385
Sterimol/B4: 6.23607	Sterimol/L: 17.8009

Surface and Volume Properties
Accessible surface: 564.969	Positive charged surface: 325.543	Negative charged surface: 239.426	Volume: 292.375
Hydrophobic surface: 444.933	Hydrophilic surface: 120.036

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.