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


PUBCHEM-ZINC03158177

MMsINC code: MMs03002826

Type: Neutral
Formula: C28H28N2O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\CCCCCC\N=C\c1c2c(ccc1O)cccc2
InChI:   InChI=1/C28H28N2O2/c31-27-15-13-21-9-3-5-11-23(21)25(27)19-29-17-7-1-2-8-18-30-20-26-24-12-6-4-10-22(24)14-16-28(26)32/h3-6,9-16,19-20,31-32H,1-2,7-8,17-18H2/b29-19+,30-20+

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)=130.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -7.21992  SlogP: 6.5026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251522  Sterimol/B1: 2.39392  Sterimol/B2: 2.6681  Sterimol/B3: 4.0063
  Sterimol/B4: 7.40301  Sterimol/L: 23.9361 
 
 Surface and Volume Properties
  Accessible surface: 800.017  Positive charged surface: 518.414  Negative charged surface: 258.096  Volume: 437
  Hydrophobic surface: 697.337  Hydrophilic surface: 102.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.