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


COMGENEX-ZINC06690317

 MMsINC code: MMs01185630
Type: Neutral
Formula: C20H26F3N3O
SMILES:   FC(F)(F)c1ccc(cc1)Cn1ccnc1CN(C(=O)C(C)C)CC(C)C
InChI:   InChI=1/C20H26F3N3O/c1-14(2)11-26(19(27)15(3)4)13-18-24-9-10-25(18)12-16-5-7-17(8-6-16)20(21,22)23/h5-10,14-15H,11-13H2,1-4H3

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)=89.3325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.442 g/mol  logS: -3.72117  SlogP: 5.4351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20286  Sterimol/B1: 2.95416  Sterimol/B2: 3.67493  Sterimol/B3: 6.93295
  Sterimol/B4: 7.18746  Sterimol/L: 15.3791 
 
 Surface and Volume Properties
  Accessible surface: 629.001  Positive charged surface: 367.95  Negative charged surface: 261.052  Volume: 361.625
  Hydrophobic surface: 411.962  Hydrophilic surface: 217.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.