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


CHEMBRIDGE-ZINC04870705

 MMsINC code: MMs00807785
Type: Tautomer
Formula: C21H20N2O5
SMILES:   O=C1/C(=C(\O)/c2ccc([N+](=O)[O-])cc2)/C(N(CCCC)C1=O)c1ccccc1
InChI:   InChI=1/C21H20N2O5/c1-2-3-13-22-18(14-7-5-4-6-8-14)17(20(25)21(22)26)19(24)15-9-11-16(12-10-15)23(27)28/h4-12,18,24H,2-3,13H2,1H3/b19-17+/t18-/m0/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)=94.4671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.4 g/mol  logS: -5.69703  SlogP: 3.9121  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118313  Sterimol/B1: 2.49121  Sterimol/B2: 3.29377  Sterimol/B3: 4.69968
  Sterimol/B4: 9.3042  Sterimol/L: 18.101 
 
 Surface and Volume Properties
  Accessible surface: 629.872  Positive charged surface: 344.484  Negative charged surface: 285.388  Volume: 353.75
  Hydrophobic surface: 432.77  Hydrophilic surface: 197.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:  
   
Parent related molecule:


MMs00807783
CHEMBRIDGE-ZINC04870705