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PUBCHEM-ZINC05358289

 MMsINC code: MMs03247727
Type: Neutral
Formula: C14H21N
SMILES:   N#CC1CC2=C(CC1C)CCCC2(C)C
InChI:   InChI=1/C14H21N/c1-10-7-11-5-4-6-14(2,3)13(11)8-12(10)9-15/h10,12H,4-8H2,1-3H3/t10-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=36.5655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.329 g/mol  logS: -3.79297  SlogP: 4.06278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153918  Sterimol/B1: 3.445  Sterimol/B2: 3.54887  Sterimol/B3: 3.8181
  Sterimol/B4: 5.47187  Sterimol/L: 11.2344 
 
 Surface and Volume Properties
  Accessible surface: 423.347  Positive charged surface: 297.056  Negative charged surface: 126.291  Volume: 230.25
  Hydrophobic surface: 303.738  Hydrophilic surface: 119.609
 
 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.