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ASINEX-ZINC04127039

 MMsINC code: MMs00306340
Type: Neutral
Formula: C22H19FN4OS
SMILES:   s1cccc1C=1NN=C(c2cc(F)ccc2N=1)c1ccc(N2CCOCC2)cc1
InChI:   InChI=1/C22H19FN4OS/c23-16-5-8-19-18(14-16)21(25-26-22(24-19)20-2-1-13-29-20)15-3-6-17(7-4-15)27-9-11-28-12-10-27/h1-8,13-14H,9-12H2,(H,24,26)

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Potential Energy
Epot(MMFF94)=199.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.485 g/mol  logS: -6.19852  SlogP: 4.1577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715032  Sterimol/B1: 2.45799  Sterimol/B2: 3.72077  Sterimol/B3: 3.81725
  Sterimol/B4: 10.0934  Sterimol/L: 17.3485 
 
 Surface and Volume Properties
  Accessible surface: 651.946  Positive charged surface: 384.65  Negative charged surface: 267.295  Volume: 368.5
  Hydrophobic surface: 577.997  Hydrophilic surface: 73.949
 
 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.