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


PUBCHEM-ZINC06444880

 MMsINC code: MMs03735899
Type: Neutral
Formula: C22H19N5O8
SMILES:   O(CC(O)Cn1c2c(nc1OC(=O)c1ccccc1)N(C)C(=O)NC2=O)c1ccc([N+](=O
)[O-])cc1
InChI:   InChI=1/C22H19N5O8/c1-25-18-17(19(29)24-21(25)31)26(22(23-18)35-20(30)13-5-3-2-4-6-13)11-15(28)12-34-16-9-7-14(8-10-16)27(32)33/h2-10,15,28H,11-12H2,1H3,(H,24,29,31)/t15-/m1/s1

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)=81.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.421 g/mol  logS: -5.94253  SlogP: 2.0164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045269  Sterimol/B1: 3.5278  Sterimol/B2: 4.04694  Sterimol/B3: 4.0534
  Sterimol/B4: 11.892  Sterimol/L: 18.5433 
 
 Surface and Volume Properties
  Accessible surface: 737.947  Positive charged surface: 407.13  Negative charged surface: 330.817  Volume: 405.125
  Hydrophobic surface: 460.417  Hydrophilic surface: 277.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.