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


IBS-ZINC05163330

 MMsINC code: MMs01926148
Type: Neutral
Formula: C22H24N2O4
SMILES:   O(c1c(n[nH]c1C)-c1ccc(OCC(C)=C)cc1O)c1ccccc1OCC
InChI:   InChI=1/C22H24N2O4/c1-5-26-19-8-6-7-9-20(19)28-22-15(4)23-24-21(22)17-11-10-16(12-18(17)25)27-13-14(2)3/h6-12,25H,2,5,13H2,1,3-4H3,(H,23,24)

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)=122.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.8914  SlogP: 5.23662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128384  Sterimol/B1: 2.10558  Sterimol/B2: 2.57182  Sterimol/B3: 7.36855
  Sterimol/B4: 10.7274  Sterimol/L: 16.3873 
 
 Surface and Volume Properties
  Accessible surface: 679.684  Positive charged surface: 438.839  Negative charged surface: 240.844  Volume: 373.625
  Hydrophobic surface: 508.702  Hydrophilic surface: 170.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.