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ASINEX-ZINC01329280

 MMsINC code: MMs00236609
Type: Neutral
Formula: C22H26N4OS
SMILES:   S(CC(=O)NC1CCCCC1)c1ncccc1-c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C22H26N4OS/c1-14-11-18-19(12-15(14)2)26-21(25-18)17-9-6-10-23-22(17)28-13-20(27)24-16-7-4-3-5-8-16/h6,9-12,16H,3-5,7-8,13H2,1-2H3,(H,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -7.15631  SlogP: 4.78274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221271  Sterimol/B1: 3.39882  Sterimol/B2: 3.48418  Sterimol/B3: 3.5334
  Sterimol/B4: 10.219  Sterimol/L: 19.0574 
 
 Surface and Volume Properties
  Accessible surface: 697.828  Positive charged surface: 487.618  Negative charged surface: 210.21  Volume: 388.125
  Hydrophobic surface: 601.826  Hydrophilic surface: 96.002
 
 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.