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PUBCHEM-ZINC05309780

 MMsINC code: MMs03236764
Type: Neutral
Formula: C20H20N4S
SMILES:   s1cc(nc1C(n1nnc2c1cccc2)CCCC)-c1ccccc1
InChI:   InChI=1/C20H20N4S/c1-2-3-12-19(24-18-13-8-7-11-16(18)22-23-24)20-21-17(14-25-20)15-9-5-4-6-10-15/h4-11,13-14,19H,2-3,12H2,1H3/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.474 g/mol  logS: -5.47462  SlogP: 5.4299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163213  Sterimol/B1: 2.53371  Sterimol/B2: 3.51884  Sterimol/B3: 5.38193
  Sterimol/B4: 10.5368  Sterimol/L: 15.412 
 
 Surface and Volume Properties
  Accessible surface: 628.841  Positive charged surface: 341.483  Negative charged surface: 287.357  Volume: 344.875
  Hydrophobic surface: 556.885  Hydrophilic surface: 71.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.