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


PUBCHEM-ZINC00996613

 MMsINC code: MMs02752493
Type: Neutral
Formula: C25H20N2O4
SMILES:   O1CCOc2c1cc(NC(=O)c1cc(nc3c1cccc3)-c1cc(OC)ccc1)cc2
InChI:   InChI=1/C25H20N2O4/c1-29-18-6-4-5-16(13-18)22-15-20(19-7-2-3-8-21(19)27-22)25(28)26-17-9-10-23-24(14-17)31-12-11-30-23/h2-10,13-15H,11-12H2,1H3,(H,26,28)

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)=145.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.445 g/mol  logS: -6.63857  SlogP: 4.9339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140636  Sterimol/B1: 2.58188  Sterimol/B2: 3.491  Sterimol/B3: 3.5649
  Sterimol/B4: 9.41256  Sterimol/L: 21.0147 
 
 Surface and Volume Properties
  Accessible surface: 698.491  Positive charged surface: 443.093  Negative charged surface: 243.209  Volume: 385
  Hydrophobic surface: 620.495  Hydrophilic surface: 77.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.