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


ENAMINE-ZINC05700414

 MMsINC code: MMs01635387
Type: Neutral
Formula: C22H19N3O4
SMILES:   O(C)c1cc(ccc1OC)-c1nn(cc1\C=C(/C#N)\C(OC)=O)-c1ccccc1
InChI:   InChI=1/C22H19N3O4/c1-27-19-10-9-15(12-20(19)28-2)21-17(11-16(13-23)22(26)29-3)14-25(24-21)18-7-5-4-6-8-18/h4-12,14H,1-3H3/b16-11+

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)=125.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.411 g/mol  logS: -5.30924  SlogP: 3.63648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442437  Sterimol/B1: 2.5198  Sterimol/B2: 4.62422  Sterimol/B3: 6.19736
  Sterimol/B4: 9.57583  Sterimol/L: 17.1677 
 
 Surface and Volume Properties
  Accessible surface: 678.672  Positive charged surface: 440.05  Negative charged surface: 238.622  Volume: 370.75
  Hydrophobic surface: 541.548  Hydrophilic surface: 137.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.