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


ENAMINE-ZINC06962305

 MMsINC code: MMs01717121
Type: Neutral
Formula: C26H19N3O2
SMILES:   O(c1ccc(cc1)C(=O)\N=C\1/N=C2N(Cc3c/1cccc3)C=CC=C2)c1ccccc1
InChI:   InChI=1/C26H19N3O2/c30-26(19-13-15-22(16-14-19)31-21-9-2-1-3-10-21)28-25-23-11-5-4-8-20(23)18-29-17-7-6-12-24(29)27-25/h1-17H,18H2/b28-25-

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)=145.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.457 g/mol  logS: -6.98942  SlogP: 5.6299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503447  Sterimol/B1: 2.6813  Sterimol/B2: 5.18642  Sterimol/B3: 5.63469
  Sterimol/B4: 6.0066  Sterimol/L: 19.7796 
 
 Surface and Volume Properties
  Accessible surface: 681.962  Positive charged surface: 383.084  Negative charged surface: 298.878  Volume: 392.875
  Hydrophobic surface: 632.551  Hydrophilic surface: 49.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.