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


PUBCHEM-ZINC06494363

 MMsINC code: MMs03767223
Type: Neutral
Formula: C22H20N2O3
SMILES:   O=C1N(C)C(=O)N(C)C(Cc2ccccc2)=C1C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C22H20N2O3/c1-23-18(15-17-11-7-4-8-12-17)20(21(26)24(2)22(23)27)19(25)14-13-16-9-5-3-6-10-16/h3-14H,15H2,1-2H3/b14-13+

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)=97.2445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.413 g/mol  logS: -4.9439  SlogP: 3.28947  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0779743  Sterimol/B1: 2.7232  Sterimol/B2: 4.78102  Sterimol/B3: 5.33304
  Sterimol/B4: 6.93652  Sterimol/L: 16.1036 
 
 Surface and Volume Properties
  Accessible surface: 605.773  Positive charged surface: 370.073  Negative charged surface: 235.699  Volume: 349.125
  Hydrophobic surface: 535.913  Hydrophilic surface: 69.86
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.