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PUBCHEM-ZINC05158532

 MMsINC code: MMs03214759
Type: Neutral
Formula: C16H25N
SMILES:   N#CC\C=C(/CC\C=C(/CCC=C(C)C)\C)\C
InChI:   InChI=1/C16H25N/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17/h8,10,12H,5-7,9,11H2,1-4H3/b15-10+,16-12+

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Potential Energy
Epot(MMFF94)=59.6991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.383 g/mol  logS: -5.02803  SlogP: 5.31928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694277  Sterimol/B1: 2.26868  Sterimol/B2: 2.60147  Sterimol/B3: 4.3951
  Sterimol/B4: 6.41806  Sterimol/L: 16.6045 
 
 Surface and Volume Properties
  Accessible surface: 554.346  Positive charged surface: 371.724  Negative charged surface: 182.622  Volume: 279.375
  Hydrophobic surface: 440.441  Hydrophilic surface: 113.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.