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PUBCHEM-ZINC05767042

 MMsINC code: MMs03379952
Type: Neutral
Formula: C13H19N
SMILES:   N#CC1CCC=C(C)C1CC=C(C)C
InChI:   InChI=1/C13H19N/c1-10(2)7-8-13-11(3)5-4-6-12(13)9-14/h5,7,12-13H,4,6,8H2,1-3H3/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=40.9166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.302 g/mol  logS: -2.84237  SlogP: 3.83878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108594  Sterimol/B1: 2.12529  Sterimol/B2: 3.15814  Sterimol/B3: 4.64787
  Sterimol/B4: 6.57624  Sterimol/L: 12.1639 
 
 Surface and Volume Properties
  Accessible surface: 423.411  Positive charged surface: 272.03  Negative charged surface: 151.38  Volume: 219.75
  Hydrophobic surface: 345.523  Hydrophilic surface: 77.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.