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


MAYBRIDGE-ZINC04390495

MMsINC code: MMs02174120

Type: Neutral
Formula: C17H23F3N4O
SMILES:   FC(F)(F)c1cccnc1N1CCN(CC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C17H23F3N4O/c18-17(19,20)14-7-4-8-21-15(14)23-9-11-24(12-10-23)16(25)22-13-5-2-1-3-6-13/h4,7-8,13H,1-3,5-6,9-12H2,(H,22,25)

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)=76.6463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.392 g/mol  logS: -2.94974  SlogP: 3.5762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677495  Sterimol/B1: 2.51968  Sterimol/B2: 3.24454  Sterimol/B3: 5.04614
  Sterimol/B4: 5.55908  Sterimol/L: 17.3865 
 
 Surface and Volume Properties
  Accessible surface: 580.928  Positive charged surface: 408.571  Negative charged surface: 172.357  Volume: 318.375
  Hydrophobic surface: 450.651  Hydrophilic surface: 130.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.