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PUBCHEM-ZINC06391001

 MMsINC code: MMs03702722
Type: Neutral
Formula: C22H30N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N\C(CC)C)/CCCC1=O
InChI:   InChI=1/C22H30N2O4/c1-5-13(2)23-14-7-6-8-16(25)20(14)17(26)10-9-15-21-18(27)11-22(3,4)12-19(21)28-24-15/h13,20H,5-12H2,1-4H3/b23-14-/t13-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=72.2078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -3.67287  SlogP: 3.94004  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0896955  Sterimol/B1: 2.38004  Sterimol/B2: 2.43848  Sterimol/B3: 5.49935
  Sterimol/B4: 8.35903  Sterimol/L: 16.7701 
 
 Surface and Volume Properties
  Accessible surface: 654.662  Positive charged surface: 417.947  Negative charged surface: 236.715  Volume: 383.375
  Hydrophobic surface: 478.798  Hydrophilic surface: 175.864
 
 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


MMs03702723
PUBCHEM-ZINC06391001