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PUBCHEM-ZINC05964156

 MMsINC code: MMs03464507
Type: Ionized
Formula: C20H34N+
SMILES:   [NH3+]C\C=C(/CC\C=C(/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/h8,11-13H,6-7,9-10,14-15,21H2,1-5H3/p+1/b12-11+,16-8+,17-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.499 g/mol  logS: -6.52658  SlogP: 4.9839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673365  Sterimol/B1: 2.29266  Sterimol/B2: 2.77689  Sterimol/B3: 5.16998
  Sterimol/B4: 7.20184  Sterimol/L: 18.5163 
 
 Surface and Volume Properties
  Accessible surface: 628.82  Positive charged surface: 492.329  Negative charged surface: 136.491  Volume: 349.875
  Hydrophobic surface: 497.831  Hydrophilic surface: 130.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03464506
PUBCHEM-ZINC05964156