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PUBCHEM-ZINC05964174

 MMsINC code: MMs03464536
Type: Ionized
Formula: C20H38N+
SMILES:   [NH3+]CCC(CCCC(\C=C\C=1C(CCCC=1C)(C)C)C)C
InChI:   InChI=1/C20H37N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h11-12,16-17H,6-10,13-15,21H2,1-5H3/p+1/b12-11+/t16-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=35.5769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.531 g/mol  logS: -7.01151  SlogP: 5.1437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441012  Sterimol/B1: 2.67611  Sterimol/B2: 3.35771  Sterimol/B3: 4.09094
  Sterimol/B4: 7.09611  Sterimol/L: 18.6715 
 
 Surface and Volume Properties
  Accessible surface: 644.252  Positive charged surface: 529.944  Negative charged surface: 114.308  Volume: 358.25
  Hydrophobic surface: 495.776  Hydrophilic surface: 148.476
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03464535
PUBCHEM-ZINC05964174