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ENAMINE-ZINC02648834

 MMsINC code: MMs01273970
Type: Neutral
Formula: C18H19N3OS
SMILES:   S(C)c1nnc(n1CCc1ccccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C18H19N3OS/c1-22-16-10-8-15(9-11-16)17-19-20-18(23-2)21(17)13-12-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -6.06594  SlogP: 4.18467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248449  Sterimol/B1: 2.64584  Sterimol/B2: 3.01173  Sterimol/B3: 5.8844
  Sterimol/B4: 7.63171  Sterimol/L: 15.1501 
 
 Surface and Volume Properties
  Accessible surface: 573.974  Positive charged surface: 333.577  Negative charged surface: 240.397  Volume: 317
  Hydrophobic surface: 492.114  Hydrophilic surface: 81.86
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.