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


ENAMINE-ZINC03245852

 MMsINC code: MMs01327592
Type: Ionized
Formula: C20H20N4O4-2
SMILES:   O=C([O-])c1ccc(NN\C(\C(=N/Nc2ccc(cc2)C(=O)[O-])\CC)=C\C)cc1
InChI:   InChI=1/C20H22N4O4/c1-3-17(23-21-15-9-5-13(6-10-15)19(25)26)18(4-2)24-22-16-11-7-14(8-12-16)20(27)28/h3,5-12,21-23H,4H2,1-2H3,(H,25,26)(H,27,28)/p-2/b17-3-,24-18+

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)=103.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.404 g/mol  logS: -3.89189  SlogP: 1.112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598349  Sterimol/B1: 3.06222  Sterimol/B2: 3.65496  Sterimol/B3: 4.8107
  Sterimol/B4: 10.2874  Sterimol/L: 13.8917 
 
 Surface and Volume Properties
  Accessible surface: 657.021  Positive charged surface: 323.804  Negative charged surface: 333.217  Volume: 361.5
  Hydrophobic surface: 426.065  Hydrophilic surface: 230.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 4  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:  
   
Parent related molecule:


MMs01327587
ENAMINE-ZINC03245852