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


ENAMINE-ZINC03354150

 MMsINC code: MMs01391520
Type: Neutral
Formula: C21H19N3O3
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1C(OCc1ccccc1)=O)CCC#N
InChI:   InChI=1/C21H19N3O3/c1-26-18-10-8-17(9-11-18)20-19(14-24(23-20)13-5-12-22)21(25)27-15-16-6-3-2-4-7-16/h2-4,6-11,14H,5,13,15H2,1H3

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)=78.8747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.401 g/mol  logS: -4.56941  SlogP: 4.36218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662083  Sterimol/B1: 2.17809  Sterimol/B2: 3.11004  Sterimol/B3: 4.17801
  Sterimol/B4: 13.7667  Sterimol/L: 16.9211 
 
 Surface and Volume Properties
  Accessible surface: 677.07  Positive charged surface: 432.964  Negative charged surface: 244.106  Volume: 352.75
  Hydrophobic surface: 527.975  Hydrophilic surface: 149.095
 
 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.