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ENAMINE-ZINC04918509

 MMsINC code: MMs01564061
Type: Neutral
Formula: C20H19FN4OS
SMILES:   s1c(\C=N\Nc2ccc(F)cc2)c(nc1N1CCOCC1)-c1ccccc1
InChI:   InChI=1/C20H19FN4OS/c21-16-6-8-17(9-7-16)24-22-14-18-19(15-4-2-1-3-5-15)23-20(27-18)25-10-12-26-13-11-25/h1-9,14,24H,10-13H2/b22-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.463 g/mol  logS: -5.54025  SlogP: 4.2318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248708  Sterimol/B1: 2.55912  Sterimol/B2: 2.96153  Sterimol/B3: 3.19321
  Sterimol/B4: 11.7412  Sterimol/L: 17.2697 
 
 Surface and Volume Properties
  Accessible surface: 649.959  Positive charged surface: 398.554  Negative charged surface: 251.405  Volume: 352
  Hydrophobic surface: 570.822  Hydrophilic surface: 79.137
 
 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.