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PUBCHEM-ZINC05821248

 MMsINC code: MMs03400276
Type: Neutral
Formula: C16H29N
SMILES:   N1(C=C(C=C(CC)C1CCC)CC)CCCC
InChI:   InChI=1/C16H29N/c1-5-9-11-17-13-14(7-3)12-15(8-4)16(17)10-6-2/h12-13,16H,5-11H2,1-4H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=26.4688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.415 g/mol  logS: -3.5684  SlogP: 4.9011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.518827  Sterimol/B1: 4.4417  Sterimol/B2: 4.80268  Sterimol/B3: 5.76245
  Sterimol/B4: 7.46013  Sterimol/L: 12.435 
 
 Surface and Volume Properties
  Accessible surface: 532.722  Positive charged surface: 404.837  Negative charged surface: 127.885  Volume: 287.375
  Hydrophobic surface: 440.739  Hydrophilic surface: 91.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.