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


PUBCHEM-ZINC05789176

 MMsINC code: MMs03385568
Type: Tautomer
Formula: C20H20N2O3
SMILES:   O1C(=NC(/C(=N/Cc2ccc(OC)cc2)/CC)C1=O)c1ccccc1
InChI:   InChI=1/C20H20N2O3/c1-3-17(21-13-14-9-11-16(24-2)12-10-14)18-20(23)25-19(22-18)15-7-5-4-6-8-15/h4-12,18H,3,13H2,1-2H3/b21-17+/t18-/m0/s1

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)=96.9709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -5.17127  SlogP: 3.6848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180874  Sterimol/B1: 2.10868  Sterimol/B2: 2.68031  Sterimol/B3: 6.03538
  Sterimol/B4: 10.5151  Sterimol/L: 13.9514 
 
 Surface and Volume Properties
  Accessible surface: 623.726  Positive charged surface: 386.842  Negative charged surface: 236.883  Volume: 332.375
  Hydrophobic surface: 511.559  Hydrophilic surface: 112.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03385567
PUBCHEM-ZINC05789176