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


ENAMINE-ZINC03255502

 MMsINC code: MMs01333258
Type: Neutral
Formula: C26H21IN2O5
SMILES:   Ic1cc(cc(OC)c1OCc1ccccc1C)\C=C(\C(=O)Nc1cc(ccc1)C(O)=O)/C#N
InChI:   InChI=1/C26H21IN2O5/c1-16-6-3-4-7-19(16)15-34-24-22(27)11-17(12-23(24)33-2)10-20(14-28)25(30)29-21-9-5-8-18(13-21)26(31)32/h3-13H,15H2,1-2H3,(H,29,30)(H,31,32)/b20-10+

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)=146.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.367 g/mol  logS: -7.55115  SlogP: 5.6975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321886  Sterimol/B1: 2.08209  Sterimol/B2: 3.89936  Sterimol/B3: 6.42905
  Sterimol/B4: 7.14467  Sterimol/L: 23.2035 
 
 Surface and Volume Properties
  Accessible surface: 789.339  Positive charged surface: 424.806  Negative charged surface: 364.534  Volume: 449.25
  Hydrophobic surface: 598.076  Hydrophilic surface: 191.263
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01333259
ENAMINE-ZINC03255502