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COMGENEX-ZINC00252114

 MMsINC code: MMs01120996
Type: Neutral
Formula: C17H31N3O2
SMILES:   O=C(N1CCN(CC1C)C(=O)C(N)C(C)C)C1CCCCC1
InChI:   InChI=1/C17H31N3O2/c1-12(2)15(18)17(22)19-9-10-20(13(3)11-19)16(21)14-7-5-4-6-8-14/h12-15H,4-11,18H2,1-3H3/t13-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=111.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.454 g/mol  logS: -2.47638  SlogP: 1.6093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086788  Sterimol/B1: 2.34165  Sterimol/B2: 2.67784  Sterimol/B3: 4.30764
  Sterimol/B4: 7.97995  Sterimol/L: 14.879 
 
 Surface and Volume Properties
  Accessible surface: 550.935  Positive charged surface: 425.598  Negative charged surface: 125.337  Volume: 321.25
  Hydrophobic surface: 410.845  Hydrophilic surface: 140.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01120997
COMGENEX-ZINC00252114