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PUBCHEM-ZINC06308543

 MMsINC code: MMs03669242
Type: Tautomer
Formula: C19H24N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CC\C(=N/C)\C1C(=O)CCCC1=O
InChI:   InChI=1/C19H24N2O4/c1-19(2)9-15(24)18-12(21-25-16(18)10-19)8-7-11(20-3)17-13(22)5-4-6-14(17)23/h17H,4-10H2,1-3H3/b20-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.411 g/mol  logS: -2.81668  SlogP: 2.77134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713818  Sterimol/B1: 3.20105  Sterimol/B2: 3.50569  Sterimol/B3: 3.72069
  Sterimol/B4: 7.08479  Sterimol/L: 15.6409 
 
 Surface and Volume Properties
  Accessible surface: 579.134  Positive charged surface: 389.857  Negative charged surface: 189.277  Volume: 328
  Hydrophobic surface: 433.117  Hydrophilic surface: 146.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03669241
PUBCHEM-ZINC06308543