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ENAMINE-ZINC06538847

 MMsINC code: MMs01668613
Type: Tautomer
Formula: C17H31N3O3
SMILES:   O(C(=O)CNC(=O)NCC1(N2CCCCC2)CCCCC1)CC
InChI:   InChI=1/C17H31N3O3/c1-2-23-15(21)13-18-16(22)19-14-17(9-5-3-6-10-17)20-11-7-4-8-12-20/h2-14H2,1H3,(H2,18,19,22)

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Potential Energy
Epot(MMFF94)=33.7626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.453 g/mol  logS: -2.46289  SlogP: 2.0375  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0776815  Sterimol/B1: 3.5816  Sterimol/B2: 3.59781  Sterimol/B3: 5.78788
  Sterimol/B4: 6.07366  Sterimol/L: 16.8419 
 
 Surface and Volume Properties
  Accessible surface: 612.826  Positive charged surface: 477.673  Negative charged surface: 135.153  Volume: 329.75
  Hydrophobic surface: 487.293  Hydrophilic surface: 125.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01668612
ENAMINE-ZINC06538847