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ENAMINE-ZINC03273195

 MMsINC code: MMs01343813
Type: Neutral
Formula: C21H21N3OS
SMILES:   s1c2c(nc1C(C#N)=C1C=C(N(CC3OCCC3)C(=C1)C)C)cccc2
InChI:   InChI=1/C21H21N3OS/c1-14-10-16(11-15(2)24(14)13-17-6-5-9-25-17)18(12-22)21-23-19-7-3-4-8-20(19)26-21/h3-4,7-8,10-11,17H,5-6,9,13H2,1-2H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.485 g/mol  logS: -4.67695  SlogP: 4.87568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474147  Sterimol/B1: 3.02586  Sterimol/B2: 3.68773  Sterimol/B3: 4.43495
  Sterimol/B4: 7.81343  Sterimol/L: 17.212 
 
 Surface and Volume Properties
  Accessible surface: 614.838  Positive charged surface: 352.605  Negative charged surface: 256.698  Volume: 352.125
  Hydrophobic surface: 525.077  Hydrophilic surface: 89.761
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.