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PUBCHEM-ZINC05964144

 MMsINC code: MMs03464489
Type: Ionized
Formula: C20H36N+
SMILES:   [NH3+]CCC(\C=C\CC(CCC=1C(CC=CC=1C)(C)C)C)C
InChI:   InChI=1/C20H35N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-7,9-10,16-17H,8,11-15,21H2,1-5H3/p+1/b9-6+/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=43.0255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.515 g/mol  logS: -5.84719  SlogP: 4.9197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606346  Sterimol/B1: 2.3785  Sterimol/B2: 2.56548  Sterimol/B3: 5.12737
  Sterimol/B4: 7.19941  Sterimol/L: 19.5049 
 
 Surface and Volume Properties
  Accessible surface: 633.769  Positive charged surface: 498.666  Negative charged surface: 135.103  Volume: 353.875
  Hydrophobic surface: 468.155  Hydrophilic surface: 165.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03464488
PUBCHEM-ZINC05964144