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


CHEMBRIDGE-ZINC02999238

 MMsINC code: MMs00749033
Type: Neutral
Formula: C25H20N2O4
SMILES:   OC(=O)c1cc(NC(=O)/C(/NC(=O)\C=C\c2ccccc2)=C/c2ccccc2)ccc1
InChI:   InChI=1/C25H20N2O4/c28-23(15-14-18-8-3-1-4-9-18)27-22(16-19-10-5-2-6-11-19)24(29)26-21-13-7-12-20(17-21)25(30)31/h1-17H,(H,26,29)(H,27,28)(H,30,31)/b15-14+,22-16+

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)=125.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.445 g/mol  logS: -6.34193  SlogP: 4.194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037591  Sterimol/B1: 3.47298  Sterimol/B2: 3.9442  Sterimol/B3: 5.86008
  Sterimol/B4: 6.27415  Sterimol/L: 18.8171 
 
 Surface and Volume Properties
  Accessible surface: 696.606  Positive charged surface: 382.662  Negative charged surface: 313.944  Volume: 392.375
  Hydrophobic surface: 539.833  Hydrophilic surface: 156.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00749034
CHEMBRIDGE-ZINC02999238