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


PUBCHEM-ZINC03748350

 MMsINC code: MMs03068838
Type: Ionized
Formula: C14H15N2O2-
SMILES:   O=C([O-])c1[nH]nc(c1)-c1ccc(cc1)CCCC
InChI:   InChI=1/C14H16N2O2/c1-2-3-4-10-5-7-11(8-6-10)12-9-13(14(17)18)16-15-12/h5-9H,2-4H2,1H3,(H,15,16)(H,17,18)/p-1

Download   format file 
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)=19.0396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.286 g/mol  logS: -4.61845  SlogP: 1.78277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419494  Sterimol/B1: 2.1762  Sterimol/B2: 3.58986  Sterimol/B3: 4.14367
  Sterimol/B4: 4.48292  Sterimol/L: 17.5319 
 
 Surface and Volume Properties
  Accessible surface: 496.983  Positive charged surface: 286.479  Negative charged surface: 210.504  Volume: 240.625
  Hydrophobic surface: 316.878  Hydrophilic surface: 180.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs03068837
PUBCHEM-ZINC03748350