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PUBCHEM-ZINC06869272

 MMsINC code: MMs03883439
Type: Neutral
Formula: C19H23N3OS
SMILES:   s1c(ccc1C(=O)NC(C)(C)C)-c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C19H23N3OS/c1-5-12-22-14-9-7-6-8-13(14)20-17(22)15-10-11-16(24-15)18(23)21-19(2,3)4/h6-11H,5,12H2,1-4H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.479 g/mol  logS: -5.81646  SlogP: 4.9695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452885  Sterimol/B1: 2.14187  Sterimol/B2: 2.46086  Sterimol/B3: 4.49495
  Sterimol/B4: 8.25696  Sterimol/L: 17.5464 
 
 Surface and Volume Properties
  Accessible surface: 613.305  Positive charged surface: 373.314  Negative charged surface: 239.991  Volume: 341.375
  Hydrophobic surface: 487.053  Hydrophilic surface: 126.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.