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


CHEMDIV-ZINC06873393

 MMsINC code: MMs01050304
Type: Neutral
Formula: C20H21N5O5
SMILES:   o1nc(cc1C(=O)Nc1nn(CC(=O)N2CCOCC2)c(c1)C)-c1ccccc1O
InChI:   InChI=1/C20H21N5O5/c1-13-10-18(22-25(13)12-19(27)24-6-8-29-9-7-24)21-20(28)17-11-15(23-30-17)14-4-2-3-5-16(14)26/h2-5,10-11,26H,6-9,12H2,1H3,(H,21,22,28)

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)=96.8093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.418 g/mol  logS: -3.50013  SlogP: 1.92962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024439  Sterimol/B1: 2.34124  Sterimol/B2: 3.38921  Sterimol/B3: 3.7854
  Sterimol/B4: 7.79339  Sterimol/L: 22.238 
 
 Surface and Volume Properties
  Accessible surface: 682.906  Positive charged surface: 449.29  Negative charged surface: 233.616  Volume: 370.875
  Hydrophobic surface: 500.034  Hydrophilic surface: 182.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.