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


PUBCHEM-ZINC04998293

 MMsINC code: MMs03188387
Type: Neutral
Formula: C20H18N4O4
SMILES:   O(C)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCc2cccnc2)cc1
InChI:   InChI=1/C20H18N4O4/c1-28-17-7-4-15(5-8-17)23-20(25)18-11-16(24(26)27)6-9-19(18)22-13-14-3-2-10-21-12-14/h2-12,22H,13H2,1H3,(H,23,25)

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)=125.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.388 g/mol  logS: -4.5017  SlogP: 4.1292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610066  Sterimol/B1: 2.98231  Sterimol/B2: 4.25228  Sterimol/B3: 6.0727
  Sterimol/B4: 9.48396  Sterimol/L: 14.9518 
 
 Surface and Volume Properties
  Accessible surface: 647.063  Positive charged surface: 391.424  Negative charged surface: 255.639  Volume: 345.875
  Hydrophobic surface: 502.561  Hydrophilic surface: 144.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.