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PUBCHEM-ZINC06394638

 MMsINC code: MMs03705044
Type: Neutral
Formula: C24H34N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N\C(CC)C)/CC(CC1=O)(C)C
InChI:   InChI=1/C24H34N2O4/c1-7-14(2)25-16-10-23(3,4)11-18(28)21(16)17(27)9-8-15-22-19(29)12-24(5,6)13-20(22)30-26-15/h14,21H,7-13H2,1-6H3/b25-16-/t14-,21+/m0/s1

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Potential Energy
Epot(MMFF94)=89.7953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.546 g/mol  logS: -4.70331  SlogP: 4.57614  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0987168  Sterimol/B1: 2.39418  Sterimol/B2: 4.0865  Sterimol/B3: 6.45089
  Sterimol/B4: 7.75788  Sterimol/L: 16.8939 
 
 Surface and Volume Properties
  Accessible surface: 692.375  Positive charged surface: 442.803  Negative charged surface: 249.573  Volume: 415.25
  Hydrophobic surface: 490.409  Hydrophilic surface: 201.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs03705045
PUBCHEM-ZINC06394638