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PUBCHEM-ZINC05308310

 MMsINC code: MMs03236262
Type: Neutral
Formula: C22H26N4S
SMILES:   s1c2c(nc1C(n1nnc3c1cccc3)(CCCC)CCCC)cccc2
InChI:   InChI=1/C22H26N4S/c1-3-5-15-22(16-6-4-2,21-23-18-12-8-10-14-20(18)27-21)26-19-13-9-7-11-17(19)24-25-26/h7-14H,3-6,15-16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.544 g/mol  logS: -6.45434  SlogP: 6.4765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228005  Sterimol/B1: 2.38666  Sterimol/B2: 3.74757  Sterimol/B3: 5.35385
  Sterimol/B4: 12.234  Sterimol/L: 15.7136 
 
 Surface and Volume Properties
  Accessible surface: 647.284  Positive charged surface: 390.504  Negative charged surface: 256.779  Volume: 381.625
  Hydrophobic surface: 553.573  Hydrophilic surface: 93.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.