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ENAMINE-ZINC06974765

 MMsINC code: MMs01717271
Type: Neutral
Formula: C19H24N4OS
SMILES:   S(CCC#N)c1nnc(n1C1CCCCC1C)-c1ccc(OC)cc1
InChI:   InChI=1/C19H24N4OS/c1-14-6-3-4-7-17(14)23-18(15-8-10-16(24-2)11-9-15)21-22-19(23)25-13-5-12-20/h8-11,14,17H,3-7,13H2,1-2H3/t14-,17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.494 g/mol  logS: -6.16877  SlogP: 4.80618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107193  Sterimol/B1: 2.32954  Sterimol/B2: 5.428  Sterimol/B3: 5.78155
  Sterimol/B4: 6.10275  Sterimol/L: 18.6528 
 
 Surface and Volume Properties
  Accessible surface: 616.365  Positive charged surface: 415.507  Negative charged surface: 200.858  Volume: 351.25
  Hydrophobic surface: 459.841  Hydrophilic surface: 156.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.