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ASINEX-ZINC04903297

 MMsINC code: MMs00399840
Type: Neutral
Formula: C22H26N4OS
SMILES:   S(CC(=O)N1CCCCC1CC)c1ncccc1-c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C22H26N4OS/c1-3-16-7-4-5-12-26(16)20(27)14-28-22-17(8-6-11-23-22)21-24-18-10-9-15(2)13-19(18)25-21/h6,8-11,13,16H,3-5,7,12,14H2,1-2H3,(H,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -6.38839  SlogP: 4.81652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174125  Sterimol/B1: 2.36055  Sterimol/B2: 2.9571  Sterimol/B3: 3.19715
  Sterimol/B4: 11.0482  Sterimol/L: 18.5826 
 
 Surface and Volume Properties
  Accessible surface: 683.92  Positive charged surface: 482.466  Negative charged surface: 201.454  Volume: 386.375
  Hydrophobic surface: 587.567  Hydrophilic surface: 96.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.