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


PUBCHEM-ZINC02461562

 MMsINC code: MMs02888272
Type: Neutral
Formula: C22H19N3O6
SMILES:   o1c(ccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NCCO)-c1ccc([N+](=O)[O-])
cc1
InChI:   InChI=1/C22H19N3O6/c26-13-12-23-22(28)19(24-21(27)16-4-2-1-3-5-16)14-18-10-11-20(31-18)15-6-8-17(9-7-15)25(29)30/h1-11,14,26H,12-13H2,(H,23,28)(H,24,27)/b19-14+

Download   format file 
Drug Similarity  |  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)=134.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.409 g/mol  logS: -6.77729  SlogP: 2.7342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526734  Sterimol/B1: 3.00351  Sterimol/B2: 4.89514  Sterimol/B3: 5.1946
  Sterimol/B4: 5.87613  Sterimol/L: 20.549 
 
 Surface and Volume Properties
  Accessible surface: 676.098  Positive charged surface: 356.95  Negative charged surface: 319.148  Volume: 382.125
  Hydrophobic surface: 484.224  Hydrophilic surface: 191.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02888273
PUBCHEM-ZINC02461562