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


COMGENEX-ZINC06688934

 MMsINC code: MMs01184001
Type: Neutral
Formula: C20H26F3N3O2
SMILES:   FC(F)(F)c1ccc(cc1)Cn1ccnc1CN(C(=O)CC(C)C)CCOC
InChI:   InChI=1/C20H26F3N3O2/c1-15(2)12-19(27)26(10-11-28-3)14-18-24-8-9-25(18)13-16-4-6-17(7-5-16)20(21,22)23/h4-9,15H,10-14H2,1-3H3

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)=80.7099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.441 g/mol  logS: -3.96173  SlogP: 4.8156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184111  Sterimol/B1: 3.04371  Sterimol/B2: 4.41842  Sterimol/B3: 6.20674
  Sterimol/B4: 8.17731  Sterimol/L: 16.2013 
 
 Surface and Volume Properties
  Accessible surface: 650.782  Positive charged surface: 419.711  Negative charged surface: 231.071  Volume: 372.75
  Hydrophobic surface: 455.783  Hydrophilic surface: 194.999
 
 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.