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


PUBCHEM-ZINC01530460

 MMsINC code: MMs02813341
Type: Neutral
Formula: C20H26N2O3
SMILES:   O1CCN=C1c1ccc(OCCCCCCCc2onc(c2)C)cc1
InChI:   InChI=1/C20H26N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-11,15H,2-7,12-14H2,1H3

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)=72.6724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.439 g/mol  logS: -4.63838  SlogP: 4.33179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124944  Sterimol/B1: 2.499  Sterimol/B2: 3.79192  Sterimol/B3: 3.93998
  Sterimol/B4: 4.32539  Sterimol/L: 24.9977 
 
 Surface and Volume Properties
  Accessible surface: 689.127  Positive charged surface: 494.715  Negative charged surface: 194.412  Volume: 351.5
  Hydrophobic surface: 626.438  Hydrophilic surface: 62.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.