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PUBCHEM-ZINC06308256

 MMsINC code: MMs03669104
Type: Tautomer
Formula: C19H24N2O4
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N\C)\C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C19H24N2O4/c1-19(2)9-14(23)17(15(24)10-19)11(20-3)7-8-12-18-13(22)5-4-6-16(18)25-21-12/h17H,4-10H2,1-3H3/b20-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9492 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: 0.14489  Sterimol/B1: 2.80222  Sterimol/B2: 3.91296  Sterimol/B3: 4.38317
  Sterimol/B4: 8.73812  Sterimol/L: 13.3923 
 
 Surface and Volume Properties
  Accessible surface: 573.745  Positive charged surface: 367.705  Negative charged surface: 206.04  Volume: 326
  Hydrophobic surface: 412.43  Hydrophilic surface: 161.315
 
 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:


MMs03669103
PUBCHEM-ZINC06308256