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


PUBCHEM-ZINC04209232

 MMsINC code: MMs03100090
Type: Neutral
Formula: C28H27FN4O2
SMILES:   Fc1ccccc1-c1nn(c(c1)C(=O)N1CCN(CC1)c1ccccc1OCC)-c1ccccc1
InChI:   InChI=1/C28H27FN4O2/c1-2-35-27-15-9-8-14-25(27)31-16-18-32(19-17-31)28(34)26-20-24(22-12-6-7-13-23(22)29)30-33(26)21-10-4-3-5-11-21/h3-15,20H,2,16-19H2,1H3

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)=204.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.548 g/mol  logS: -6.67019  SlogP: 5.0395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928967  Sterimol/B1: 2.34861  Sterimol/B2: 5.36083  Sterimol/B3: 7.07935
  Sterimol/B4: 9.64545  Sterimol/L: 16.8187 
 
 Surface and Volume Properties
  Accessible surface: 785.222  Positive charged surface: 488.185  Negative charged surface: 297.037  Volume: 450.75
  Hydrophobic surface: 711.865  Hydrophilic surface: 73.357
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.