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PUBCHEM-ZINC05358222

 MMsINC code: MMs03247707
Type: Neutral
Formula: C14H21N
SMILES:   N#CC1CC=C(CC1C)CCC=C(C)C
InChI:   InChI=1/C14H21N/c1-11(2)5-4-6-13-7-8-14(10-15)12(3)9-13/h5,7,12,14H,4,6,8-9H2,1-3H3/t12-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=35.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.329 g/mol  logS: -3.35759  SlogP: 4.22888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886585  Sterimol/B1: 2.36555  Sterimol/B2: 2.56025  Sterimol/B3: 5.27721
  Sterimol/B4: 5.68349  Sterimol/L: 13.6805 
 
 Surface and Volume Properties
  Accessible surface: 466.026  Positive charged surface: 313.213  Negative charged surface: 152.814  Volume: 236.625
  Hydrophobic surface: 366.2  Hydrophilic surface: 99.826
 
 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.