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ASINEX-ZINC04967699

 MMsINC code: MMs00416562
Type: Neutral
Formula: C17H22F3N5O2
SMILES:   FC(F)(F)c1cc(ccc1)C1(O)CCN(CC1)Cc1nnnn1CCOC
InChI:   InChI=1/C17H22F3N5O2/c1-27-10-9-25-15(21-22-23-25)12-24-7-5-16(26,6-8-24)13-3-2-4-14(11-13)17(18,19)20/h2-4,11,26H,5-10,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.39 g/mol  logS: -2.24967  SlogP: 2.9777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827692  Sterimol/B1: 2.56173  Sterimol/B2: 3.05928  Sterimol/B3: 5.05148
  Sterimol/B4: 7.56591  Sterimol/L: 17.04 
 
 Surface and Volume Properties
  Accessible surface: 617.499  Positive charged surface: 345.504  Negative charged surface: 236.575  Volume: 333.875
  Hydrophobic surface: 422.061  Hydrophilic surface: 195.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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
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Ions/Tautomers related molecules


MMs00416563
ASINEX-ZINC04967699