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


CHEMBRIDGE-ZINC04986248

 MMsINC code: MMs00819934
Type: Ionized
Formula: C18H26NO2+
SMILES:   O(CC[NH+](CC=C)CC=C)c1ccc(cc1OC)\C=C\C
InChI:   InChI=1/C18H25NO2/c1-5-8-16-9-10-17(18(15-16)20-4)21-14-13-19(11-6-2)12-7-3/h5-10,15H,2-3,11-14H2,1,4H3/p+1/b8-5+

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)=55.0379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.411 g/mol  logS: -3.77869  SlogP: 2.364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624788  Sterimol/B1: 3.46519  Sterimol/B2: 3.52952  Sterimol/B3: 4.27664
  Sterimol/B4: 6.01943  Sterimol/L: 17.6986 
 
 Surface and Volume Properties
  Accessible surface: 590.772  Positive charged surface: 427.773  Negative charged surface: 162.999  Volume: 326.25
  Hydrophobic surface: 477.716  Hydrophilic surface: 113.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00819933
CHEMBRIDGE-ZINC04986248