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ALFAAESAR-ZINC01699081

 MMsINC code: MMs00021966
Type: Tautomer
Formula: C9H16N2
SMILES:   N#CCCN1CCCCCC1
InChI:   InChI=1/C9H16N2/c10-6-5-9-11-7-3-1-2-4-8-11/h1-5,7-9H2

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Potential Energy
Epot(MMFF94)=23.5115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.241 g/mol  logS: -0.70364  SlogP: 1.77608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150162  Sterimol/B1: 2.46484  Sterimol/B2: 3.14384  Sterimol/B3: 3.73004
  Sterimol/B4: 4.86158  Sterimol/L: 12.1196 
 
 Surface and Volume Properties
  Accessible surface: 365.195  Positive charged surface: 283.328  Negative charged surface: 81.8671  Volume: 170.75
  Hydrophobic surface: 284.118  Hydrophilic surface: 81.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00021965
ALFAAESAR-ZINC01699081