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ASINEX-ZINC04321325

 MMsINC code: MMs00325775
Type: Neutral
Formula: C24H22N4OS
SMILES:   S(Cc1[nH]c2c(n1)cccc2)c1nc2c(n1CCOc1cc(ccc1)C)cccc2
InChI:   InChI=1/C24H22N4OS/c1-17-7-6-8-18(15-17)29-14-13-28-22-12-5-4-11-21(22)27-24(28)30-16-23-25-19-9-2-3-10-20(19)26-23/h2-12,15H,13-14,16H2,1H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.533 g/mol  logS: -7.65979  SlogP: 6.12512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712878  Sterimol/B1: 2.36492  Sterimol/B2: 3.02269  Sterimol/B3: 5.16269
  Sterimol/B4: 13.1833  Sterimol/L: 18.0849 
 
 Surface and Volume Properties
  Accessible surface: 735.866  Positive charged surface: 433.696  Negative charged surface: 302.17  Volume: 399.625
  Hydrophobic surface: 631.913  Hydrophilic surface: 103.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.