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


CHEMDIV-ZINC05200905

 MMsINC code: MMs00995201
Type: Neutral
Formula: C22H27F3N4O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(cc1)C)C(=O)N(C)C1CCCCC1
InChI:   InChI=1/C22H27F3N4O/c1-14-8-10-15(11-9-14)17-12-19(22(23,24)25)29-20(26-17)13-18(27-29)21(30)28(2)16-6-4-3-5-7-16/h8-11,13,16-17,19,26H,3-7,12H2,1-2H3/t17-,19+/m1/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)=90.9824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.479 g/mol  logS: -5.16227  SlogP: 5.86742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403914  Sterimol/B1: 2.83763  Sterimol/B2: 3.21708  Sterimol/B3: 4.04135
  Sterimol/B4: 6.71801  Sterimol/L: 21.2925 
 
 Surface and Volume Properties
  Accessible surface: 677.276  Positive charged surface: 423.918  Negative charged surface: 253.358  Volume: 385.25
  Hydrophobic surface: 534.978  Hydrophilic surface: 142.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.