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ASINEX-ZINC04083291

 MMsINC code: MMs00302197
Type: Neutral
Formula: C20H26F3N3O3
SMILES:   FC(F)(F)C(=O)N(C(C(=O)NC1CCCCC1)c1ccncc1)CC1OCCC1
InChI:   InChI=1/C20H26F3N3O3/c21-20(22,23)19(28)26(13-16-7-4-12-29-16)17(14-8-10-24-11-9-14)18(27)25-15-5-2-1-3-6-15/h8-11,15-17H,1-7,12-13H2,(H,25,27)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.44 g/mol  logS: -3.5886  SlogP: 3.6569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280583  Sterimol/B1: 3.41556  Sterimol/B2: 4.49311  Sterimol/B3: 5.85368
  Sterimol/B4: 9.91746  Sterimol/L: 13.17 
 
 Surface and Volume Properties
  Accessible surface: 623.648  Positive charged surface: 432.074  Negative charged surface: 191.574  Volume: 369.875
  Hydrophobic surface: 478.854  Hydrophilic surface: 144.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.