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COMGENEX-ZINC06874122

 MMsINC code: MMs01220752
Type: Neutral
Formula: C22H31N3O5
SMILES:   O1CC(N(C(=O)c2occc2)C12CCN(CC2)C(=O)C1CCC1)C(=O)NCC(C)C
InChI:   InChI=1/C22H31N3O5/c1-15(2)13-23-19(26)17-14-30-22(25(17)21(28)18-7-4-12-29-18)8-10-24(11-9-22)20(27)16-5-3-6-16/h4,7,12,15-17H,3,5-6,8-11,13-14H2,1-2H3,(H,23,26)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=189.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.506 g/mol  logS: -3.87039  SlogP: 2.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612411  Sterimol/B1: 2.37982  Sterimol/B2: 5.02518  Sterimol/B3: 5.33346
  Sterimol/B4: 5.83452  Sterimol/L: 19.3664 
 
 Surface and Volume Properties
  Accessible surface: 651.695  Positive charged surface: 345.829  Negative charged surface: 155.661  Volume: 397.125
  Hydrophobic surface: 550.612  Hydrophilic surface: 101.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.