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ASINEX-ZINC04895157

 MMsINC code: MMs00397571
Type: Neutral
Formula: C22H24FN3OS
SMILES:   S(CC(=O)NCCC(C)C)c1nc(nc2c1ccc(c2)C)-c1ccc(F)cc1
InChI:   InChI=1/C22H24FN3OS/c1-14(2)10-11-24-20(27)13-28-22-18-9-4-15(3)12-19(18)25-21(26-22)16-5-7-17(23)8-6-16/h4-9,12,14H,10-11,13H2,1-3H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=65.5153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.518 g/mol  logS: -8.65363  SlogP: 4.99872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129701  Sterimol/B1: 2.77792  Sterimol/B2: 2.8241  Sterimol/B3: 3.33287
  Sterimol/B4: 11.4317  Sterimol/L: 19.8871 
 
 Surface and Volume Properties
  Accessible surface: 708.339  Positive charged surface: 413.6  Negative charged surface: 284.118  Volume: 382.875
  Hydrophobic surface: 558.85  Hydrophilic surface: 149.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.