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


PUBCHEM-ZINC06279181

 MMsINC code: MMs03654628
Type: Ionized
Formula: C14H14NO2-
SMILES:   O=C([O-])c1cc(nc2c1cc(cc2)C)C(C)C
InChI:   InChI=1/C14H15NO2/c1-8(2)13-7-11(14(16)17)10-6-9(3)4-5-12(10)15-13/h4-8H,1-3H3,(H,16,17)/p-1

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)=48.7789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.271 g/mol  logS: -3.39412  SlogP: 2.03012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695208  Sterimol/B1: 3.59018  Sterimol/B2: 3.70701  Sterimol/B3: 4.38177
  Sterimol/B4: 5.53117  Sterimol/L: 13.2388 
 
 Surface and Volume Properties
  Accessible surface: 452.204  Positive charged surface: 254.318  Negative charged surface: 192.596  Volume: 230.25
  Hydrophobic surface: 320.167  Hydrophilic surface: 132.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03654627
PUBCHEM-ZINC06279181