logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC03756712

 MMsINC code: MMs03071366
Type: Neutral
Formula: C14H15NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2CC)CC
InChI:   InChI=1/C14H15NO2/c1-3-9-6-5-7-11-12(14(16)17)8-10(4-2)15-13(9)11/h5-8H,3-4H2,1-2H3,(H,16,17)

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=50.9645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.279 g/mol  logS: -3.13367  SlogP: 3.05774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748079  Sterimol/B1: 2.20792  Sterimol/B2: 3.79765  Sterimol/B3: 5.82979
  Sterimol/B4: 6.111  Sterimol/L: 12.2526 
 
 Surface and Volume Properties
  Accessible surface: 439.779  Positive charged surface: 278.601  Negative charged surface: 156.597  Volume: 229.25
  Hydrophobic surface: 304.105  Hydrophilic surface: 135.674
 
 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


MMs03071367
PUBCHEM-ZINC03756712