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


PUBCHEM-ZINC04791057

 MMsINC code: MMs03171710
Type: Neutral
Formula: C22H18N4O4
SMILES:   O(C)c1ccc(cc1)-c1nc2n(C=CC(=C2)C)c1NC(=O)c1ccc([N+](=O)[O-])
cc1
InChI:   InChI=1/C22H18N4O4/c1-14-11-12-25-19(13-14)23-20(15-5-9-18(30-2)10-6-15)21(25)24-22(27)16-3-7-17(8-4-16)26(28)29/h3-13H,1-2H3,(H,24,27)

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)=163.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.41 g/mol  logS: -6.46316  SlogP: 4.6068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551478  Sterimol/B1: 3.388  Sterimol/B2: 3.73276  Sterimol/B3: 6.38129
  Sterimol/B4: 7.87469  Sterimol/L: 16.3721 
 
 Surface and Volume Properties
  Accessible surface: 671.568  Positive charged surface: 354.496  Negative charged surface: 317.072  Volume: 369.5
  Hydrophobic surface: 536.034  Hydrophilic surface: 135.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.