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COMGENEX-ZINC00252109

 MMsINC code: MMs01120994
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-/m0/s1

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Potential Energy
Epot(MMFF94)=98.555 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: 0.118837  Sterimol/B1: 2.22602  Sterimol/B2: 2.78987  Sterimol/B3: 5.70478
  Sterimol/B4: 6.355  Sterimol/L: 14.7194 
 
 Surface and Volume Properties
  Accessible surface: 551.936  Positive charged surface: 420.429  Negative charged surface: 131.506  Volume: 322.375
  Hydrophobic surface: 404.886  Hydrophilic surface: 147.05
 
 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


MMs01120995
COMGENEX-ZINC00252109