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ASINEX-ZINC04967891

 MMsINC code: MMs00416767
Type: Neutral
Formula: C21H22FN3OS
SMILES:   s1c2c(nc1N1CC(CCC1)C(=O)NCCc1ccccc1F)cccc2
InChI:   InChI=1/C21H22FN3OS/c22-17-8-2-1-6-15(17)11-12-23-20(26)16-7-5-13-25(14-16)21-24-18-9-3-4-10-19(18)27-21/h1-4,6,8-10,16H,5,7,11-14H2,(H,23,26)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=90.0926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.491 g/mol  logS: -5.20492  SlogP: 4.01067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034291  Sterimol/B1: 2.72798  Sterimol/B2: 4.17341  Sterimol/B3: 5.20188
  Sterimol/B4: 6.79262  Sterimol/L: 19.8627 
 
 Surface and Volume Properties
  Accessible surface: 664.547  Positive charged surface: 402.511  Negative charged surface: 262.036  Volume: 360.25
  Hydrophobic surface: 588.922  Hydrophilic surface: 75.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.