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PUBCHEM-ZINC05964170

 MMsINC code: MMs03464529
Type: Ionized
Formula: C20H34N+
SMILES:   [NH3+]C\C=C(/C=C/CC(\C=C\C=1C(CCCC=1C)(C)C)C)\C
InChI:   InChI=1/C20H33N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,9,11-13,16H,7-8,10,14-15,21H2,1-5H3/p+1/b9-6+,12-11+,17-13+/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.499 g/mol  logS: -6.7114  SlogP: 4.8398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555406  Sterimol/B1: 2.42301  Sterimol/B2: 2.75  Sterimol/B3: 4.65811
  Sterimol/B4: 7.31426  Sterimol/L: 17.9858 
 
 Surface and Volume Properties
  Accessible surface: 629.141  Positive charged surface: 488.5  Negative charged surface: 140.642  Volume: 350
  Hydrophobic surface: 483.467  Hydrophilic surface: 145.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03464528
PUBCHEM-ZINC05964170