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PUBCHEM-ZINC06308515

 MMsINC code: MMs03669220
Type: Tautomer
Formula: C20H26N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=N)C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C20H26N2O4/c1-19(2)7-13(23)17(14(24)8-19)11(21)5-6-12-18-15(25)9-20(3,4)10-16(18)26-22-12/h17,21H,5-10H2,1-4H3/b21-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.438 g/mol  logS: -3.95311  SlogP: 3.35641  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0629082  Sterimol/B1: 2.99237  Sterimol/B2: 3.65833  Sterimol/B3: 4.29308
  Sterimol/B4: 5.13824  Sterimol/L: 18.1963 
 
 Surface and Volume Properties
  Accessible surface: 600.533  Positive charged surface: 377.075  Negative charged surface: 223.458  Volume: 345.75
  Hydrophobic surface: 391.201  Hydrophilic surface: 209.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03669219
PUBCHEM-ZINC06308515