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PUBCHEM-ZINC06393594

 MMsINC code: MMs03704445
Type: Tautomer
Formula: C24H34N2O5
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N\C(CC)CO)/CC(CC1=O)(C)C
InChI:   InChI=1/C24H34N2O5/c1-6-14(13-27)25-16-9-23(2,3)10-18(29)21(16)17(28)8-7-15-22-19(30)11-24(4,5)12-20(22)31-26-15/h14,21,27H,6-13H2,1-5H3/b25-16-/t14-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=144.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.545 g/mol  logS: -4.17356  SlogP: 3.54854  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10012  Sterimol/B1: 2.42617  Sterimol/B2: 2.70093  Sterimol/B3: 6.4985
  Sterimol/B4: 7.91723  Sterimol/L: 18.1313 
 
 Surface and Volume Properties
  Accessible surface: 666.165  Positive charged surface: 443.999  Negative charged surface: 222.166  Volume: 418.625
  Hydrophobic surface: 453.819  Hydrophilic surface: 212.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03704444
PUBCHEM-ZINC06393594