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COMGENEX-ZINC00252109

 MMsINC code: MMs01120995
Type: Ionized
Formula: C17H32N3O2+
SMILES:   O=C(N1CCN(CC1C)C(=O)C([NH3+])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/p+1/t13-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=55.3818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.462 g/mol  logS: -2.45199  SlogP: 0.8925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100436  Sterimol/B1: 2.11679  Sterimol/B2: 2.61905  Sterimol/B3: 5.61756
  Sterimol/B4: 6.42682  Sterimol/L: 15.7039 
 
 Surface and Volume Properties
  Accessible surface: 573.8  Positive charged surface: 452.776  Negative charged surface: 121.025  Volume: 332.375
  Hydrophobic surface: 419.459  Hydrophilic surface: 154.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01120994
COMGENEX-ZINC00252109