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


ENAMINE-ZINC03477114

 MMsINC code: MMs01463982
Type: Neutral
Formula: C21H17N3O3
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1\C=C(\C#N)/C(OC)=O)-c1ccccc1
InChI:   InChI=1/C21H17N3O3/c1-26-19-10-8-15(9-11-19)20-17(12-16(13-22)21(25)27-2)14-24(23-20)18-6-4-3-5-7-18/h3-12,14H,1-2H3/b16-12-

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)=108.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.385 g/mol  logS: -5.25886  SlogP: 3.62788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614863  Sterimol/B1: 3.26857  Sterimol/B2: 4.70761  Sterimol/B3: 5.27173
  Sterimol/B4: 7.52932  Sterimol/L: 17.232 
 
 Surface and Volume Properties
  Accessible surface: 636.527  Positive charged surface: 388.043  Negative charged surface: 248.484  Volume: 346.875
  Hydrophobic surface: 507.217  Hydrophilic surface: 129.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.