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ASINEX-ZINC04964477

 MMsINC code: MMs00413915
Type: Neutral
Formula: C20H20N4OS
SMILES:   s1cccc1CC(=O)NCCNc1nc2cc(C)c(cc2cc1C#N)C
InChI:   InChI=1/C20H20N4OS/c1-13-8-15-10-16(12-21)20(24-18(15)9-14(13)2)23-6-5-22-19(25)11-17-4-3-7-26-17/h3-4,7-10H,5-6,11H2,1-2H3,(H,22,25)(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.473 g/mol  logS: -5.18852  SlogP: 3.55559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142632  Sterimol/B1: 3.32378  Sterimol/B2: 3.87947  Sterimol/B3: 4.40298
  Sterimol/B4: 7.48991  Sterimol/L: 21.1008 
 
 Surface and Volume Properties
  Accessible surface: 666.587  Positive charged surface: 387.709  Negative charged surface: 273.567  Volume: 349.375
  Hydrophobic surface: 517.478  Hydrophilic surface: 149.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.