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


PUBCHEM-ZINC02955033

 MMsINC code: MMs02966320
Type: Neutral
Formula: C25H22N4O5
SMILES:   O\1c2c(C=C(C(=O)Nc3ccccc3OC)/C/1=N\c1cc(ccc1)C(=O)N)c(cnc2C)
CO
InChI:   InChI=1/C25H22N4O5/c1-14-22-18(16(13-30)12-27-14)11-19(24(32)29-20-8-3-4-9-21(20)33-2)25(34-22)28-17-7-5-6-15(10-17)23(26)31/h3-12,30H,13H2,1-2H3,(H2,26,31)(H,29,32)/b28-25-

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)=130.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.474 g/mol  logS: -5.82442  SlogP: 3.40092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10947  Sterimol/B1: 2.66435  Sterimol/B2: 5.98775  Sterimol/B3: 7.31472
  Sterimol/B4: 8.26674  Sterimol/L: 15.976 
 
 Surface and Volume Properties
  Accessible surface: 728.142  Positive charged surface: 492.043  Negative charged surface: 236.1  Volume: 418
  Hydrophobic surface: 517.949  Hydrophilic surface: 210.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.