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


PUBCHEM-ZINC06501941

 MMsINC code: MMs03771219
Type: Neutral
Formula: C20H22N4O5
SMILES:   Oc1ccc(cc1[N+](=O)[O-])\C=N\NC(=O)C(NC(=O)c1ccc(cc1)C)C(C)C
InChI:   InChI=1/C20H22N4O5/c1-12(2)18(22-19(26)15-7-4-13(3)5-8-15)20(27)23-21-11-14-6-9-17(25)16(10-14)24(28)29/h4-12,18,25H,1-3H3,(H,22,26)(H,23,27)/b21-11+/t18-/m1/s1

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)=131.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.419 g/mol  logS: -5.34367  SlogP: 2.51352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040214  Sterimol/B1: 2.50191  Sterimol/B2: 3.32875  Sterimol/B3: 4.43189
  Sterimol/B4: 8.33978  Sterimol/L: 21.4828 
 
 Surface and Volume Properties
  Accessible surface: 680.879  Positive charged surface: 380.948  Negative charged surface: 299.931  Volume: 369.75
  Hydrophobic surface: 436.565  Hydrophilic surface: 244.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.