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


COMGENEX-ZINC06689043

 MMsINC code: MMs01184124
Type: Neutral
Formula: C21H26F3N3O
SMILES:   FC(F)(F)c1ccccc1Cn1ccnc1CN(CC1CC1)C(=O)CC(C)C
InChI:   InChI=1/C21H26F3N3O/c1-15(2)11-20(28)27(12-16-7-8-16)14-19-25-9-10-26(19)13-17-5-3-4-6-18(17)21(22,23)24/h3-6,9-10,15-16H,7-8,11-14H2,1-2H3

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)=85.9403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.453 g/mol  logS: -4.4478  SlogP: 5.5792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150146  Sterimol/B1: 3.5968  Sterimol/B2: 4.84831  Sterimol/B3: 5.53313
  Sterimol/B4: 6.87138  Sterimol/L: 16.4752 
 
 Surface and Volume Properties
  Accessible surface: 629.161  Positive charged surface: 396.5  Negative charged surface: 232.661  Volume: 374.5
  Hydrophobic surface: 448.703  Hydrophilic surface: 180.458
 
 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.