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


ASINEX-ZINC00930771

 MMsINC code: MMs00224582
Type: Neutral
Formula: C14H14N2O2
SMILES:   OC(=O)c1cccnc1Nc1cc(C)c(cc1)C
InChI:   InChI=1/C14H14N2O2/c1-9-5-6-11(8-10(9)2)16-13-12(14(17)18)4-3-7-15-13/h3-8H,1-2H3,(H,15,16)(H,17,18)

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)=76.2958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.278 g/mol  logS: -2.97556  SlogP: 3.14024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189963  Sterimol/B1: 2.58236  Sterimol/B2: 2.98696  Sterimol/B3: 3.7342
  Sterimol/B4: 5.60647  Sterimol/L: 13.4166 
 
 Surface and Volume Properties
  Accessible surface: 465.53  Positive charged surface: 290.854  Negative charged surface: 174.677  Volume: 232.75
  Hydrophobic surface: 359.299  Hydrophilic surface: 106.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00224583
ASINEX-ZINC00930771