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PUBCHEM-ZINC05762500

 MMsINC code: MMs03375871
Type: Neutral
Formula: C14H21N
SMILES:   N#CC1CCC(=CC1)CCC1CC1(C)C
InChI:   InChI=1/C14H21N/c1-14(2)9-13(14)8-7-11-3-5-12(10-15)6-4-11/h3,12-13H,4-9H2,1-2H3/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=36.7962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.329 g/mol  logS: -3.97779  SlogP: 4.06278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121596  Sterimol/B1: 2.74146  Sterimol/B2: 3.36536  Sterimol/B3: 4.02013
  Sterimol/B4: 4.30123  Sterimol/L: 13.9334 
 
 Surface and Volume Properties
  Accessible surface: 461.715  Positive charged surface: 317.63  Negative charged surface: 144.085  Volume: 237.375
  Hydrophobic surface: 373.525  Hydrophilic surface: 88.19
 
 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.