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ASINEX-ZINC04964367

 MMsINC code: MMs00413860
Type: Neutral
Formula: C21H20FN5OS
SMILES:   S=C(Nc1ccc(F)cc1)NCCNc1nc2c(cc1C#N)cc(OCC)cc2
InChI:   InChI=1/C21H20FN5OS/c1-2-28-18-7-8-19-14(12-18)11-15(13-23)20(27-19)24-9-10-25-21(29)26-17-5-3-16(22)4-6-17/h3-8,11-12H,2,9-10H2,1H3,(H,24,27)(H2,25,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -6.15893  SlogP: 4.04278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00936335  Sterimol/B1: 2.51655  Sterimol/B2: 2.8072  Sterimol/B3: 2.94939
  Sterimol/B4: 8.7863  Sterimol/L: 23.5632 
 
 Surface and Volume Properties
  Accessible surface: 721.855  Positive charged surface: 425.959  Negative charged surface: 290.327  Volume: 379.25
  Hydrophobic surface: 494.2  Hydrophilic surface: 227.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.