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PUBCHEM-ZINC05767157

 MMsINC code: MMs03380031
Type: Neutral
Formula: C13H19N
SMILES:   N#CC1CC(CC=C(C)C)C(=CC1)C
InChI:   InChI=1/C13H19N/c1-10(2)4-7-13-8-12(9-14)6-5-11(13)3/h4-5,12-13H,6-8H2,1-3H3/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=38.397 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: 0.111776  Sterimol/B1: 2.13292  Sterimol/B2: 3.44285  Sterimol/B3: 4.43627
  Sterimol/B4: 6.56571  Sterimol/L: 12.2156 
 
 Surface and Volume Properties
  Accessible surface: 429.17  Positive charged surface: 279.844  Negative charged surface: 149.326  Volume: 219.625
  Hydrophobic surface: 340.178  Hydrophilic surface: 88.992
 
 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.