MMsINC Database Search


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

MMsINC code: MMs01561990

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

O(C(=O)c1cc2c3CCCCc3[nH]c2cc1)CC#N

InChI:

InChI=1/C15H14N2O2/c16-7-8-19-15(18)10-5-6-14-12(9-10)11-3-1-2-4-13(11)17-14/h5-6,9,17H,1-4,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5461 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -3.52269	SlogP: 2.72702	Reactive groups: 0

Topological Properties
Globularity: 0.0198915	Sterimol/B1: 2.90669	Sterimol/B2: 2.99534	Sterimol/B3: 3.28167
Sterimol/B4: 5.39664	Sterimol/L: 16.8247

Surface and Volume Properties
Accessible surface: 489.562	Positive charged surface: 324.809	Negative charged surface: 158.942	Volume: 246.875
Hydrophobic surface: 326.501	Hydrophilic surface: 163.061

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.