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


ENAMINE-ZINC07001031

 MMsINC code: MMs01718046
Type: Neutral
Formula: C22H22N2O6
SMILES:   o1c2c(nc1/C(=C/c1cc(OC)c(OCC(=O)NCC)cc1)/CC(O)=O)cccc2
InChI:   InChI=1/C22H22N2O6/c1-3-23-20(25)13-29-18-9-8-14(11-19(18)28-2)10-15(12-21(26)27)22-24-16-6-4-5-7-17(16)30-22/h4-11H,3,12-13H2,1-2H3,(H,23,25)(H,26,27)/b15-10+

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)=113.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -4.58188  SlogP: 3.3666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155275  Sterimol/B1: 2.75054  Sterimol/B2: 3.4195  Sterimol/B3: 3.74737
  Sterimol/B4: 8.75323  Sterimol/L: 22.4371 
 
 Surface and Volume Properties
  Accessible surface: 713.113  Positive charged surface: 479.733  Negative charged surface: 233.38  Volume: 379.875
  Hydrophobic surface: 509.311  Hydrophilic surface: 203.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01718047
ENAMINE-ZINC07001031