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


CHEMDIV-ZINC03011337

 MMsINC code: MMs00901967
Type: Neutral
Formula: C21H25F3N4O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(cc1)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C21H25F3N4O/c1-13-7-9-14(10-8-13)16-11-18(21(22,23)24)28-19(26-16)12-17(27-28)20(29)25-15-5-3-2-4-6-15/h7-10,12,15-16,18,26H,2-6,11H2,1H3,(H,25,29)/t16-,18+/m0/s1

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)=63.8768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.452 g/mol  logS: -5.26826  SlogP: 5.52522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355982  Sterimol/B1: 2.52691  Sterimol/B2: 3.47205  Sterimol/B3: 3.73244
  Sterimol/B4: 6.74561  Sterimol/L: 21.0626 
 
 Surface and Volume Properties
  Accessible surface: 676.021  Positive charged surface: 405.398  Negative charged surface: 270.624  Volume: 369.5
  Hydrophobic surface: 511.455  Hydrophilic surface: 164.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.