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ASINEX-ZINC00236117

 MMsINC code: MMs00095783
Type: Ionized
Formula: C16H31N2O+
SMILES:   O=C(N(CC(C)=C)CC)C1CC[NH+](CC1)CC(C)C
InChI:   InChI=1/C16H30N2O/c1-6-18(12-14(4)5)16(19)15-7-9-17(10-8-15)11-13(2)3/h13,15H,4,6-12H2,1-3,5H3/p+1

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Potential Energy
Epot(MMFF94)=21.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.437 g/mol  logS: -1.41062  SlogP: 1.3619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745325  Sterimol/B1: 2.38008  Sterimol/B2: 3.04232  Sterimol/B3: 3.83443
  Sterimol/B4: 7.70347  Sterimol/L: 16.0074 
 
 Surface and Volume Properties
  Accessible surface: 555.493  Positive charged surface: 423.726  Negative charged surface: 131.767  Volume: 311.625
  Hydrophobic surface: 426.842  Hydrophilic surface: 128.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00095782
ASINEX-ZINC00236117