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ASINEX-ZINC04894962

 MMsINC code: MMs00397492
Type: Neutral
Formula: C22H24FN3OS
SMILES:   S(CC(=O)NCCCC)c1nc(nc2c1cccc2CC)-c1ccc(F)cc1
InChI:   InChI=1/C22H24FN3OS/c1-3-5-13-24-19(27)14-28-22-18-8-6-7-15(4-2)20(18)25-21(26-22)16-9-11-17(23)12-10-16/h6-12H,3-5,13-14H2,1-2H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.518 g/mol  logS: -8.34018  SlogP: 5.00667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141939  Sterimol/B1: 2.59898  Sterimol/B2: 3.03887  Sterimol/B3: 6.87369
  Sterimol/B4: 7.41226  Sterimol/L: 20.1968 
 
 Surface and Volume Properties
  Accessible surface: 698.866  Positive charged surface: 421.142  Negative charged surface: 266.93  Volume: 384.375
  Hydrophobic surface: 550.685  Hydrophilic surface: 148.181
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.