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PUBCHEM-ZINC05767695

 MMsINC code: MMs03380347
Type: Neutral
Formula: C13H19N
SMILES:   N#CC1C2C=C(C(CC2C(C)C)C1)C
InChI:   InChI=1/C13H19N/c1-8(2)12-6-10-5-11(7-14)13(12)4-9(10)3/h4,8,10-13H,5-6H2,1-3H3/t10-,11-,12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=52.2365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.302 g/mol  logS: -3.46257  SlogP: 3.38448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253916  Sterimol/B1: 2.85609  Sterimol/B2: 2.87617  Sterimol/B3: 4.71577
  Sterimol/B4: 6.56304  Sterimol/L: 11.0333 
 
 Surface and Volume Properties
  Accessible surface: 403.967  Positive charged surface: 273.521  Negative charged surface: 130.446  Volume: 213.75
  Hydrophobic surface: 292.831  Hydrophilic surface: 111.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.