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ASINEX-ZINC04083288

 MMsINC code: MMs00302194
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.843 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: 0.221225  Sterimol/B1: 3.0667  Sterimol/B2: 3.80941  Sterimol/B3: 4.85862
  Sterimol/B4: 9.19072  Sterimol/L: 13.8029 
 
 Surface and Volume Properties
  Accessible surface: 617.318  Positive charged surface: 436.555  Negative charged surface: 180.762  Volume: 365.5
  Hydrophobic surface: 482.782  Hydrophilic surface: 134.536
 
 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.