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


IFLAB-ZINC04940296

 MMsINC code: MMs02067687
Type: Neutral
Formula: C20H16N2O4
SMILES:   O1c2cc(NC(=O)C3=CC=CN(Cc4ccccc4)C3=O)ccc2OC1
InChI:   InChI=1/C20H16N2O4/c23-19(21-15-8-9-17-18(11-15)26-13-25-17)16-7-4-10-22(20(16)24)12-14-5-2-1-3-6-14/h1-11H,12-13H2,(H,21,23)

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)=84.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.358 g/mol  logS: -4.31337  SlogP: 3.1027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390146  Sterimol/B1: 2.14789  Sterimol/B2: 2.63253  Sterimol/B3: 4.82984
  Sterimol/B4: 8.2288  Sterimol/L: 17.3432 
 
 Surface and Volume Properties
  Accessible surface: 588.234  Positive charged surface: 351.542  Negative charged surface: 236.692  Volume: 321.25
  Hydrophobic surface: 472.764  Hydrophilic surface: 115.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.