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PUBCHEM-ZINC05964173

 MMsINC code: MMs03464533
Type: Neutral
Formula: C20H37N
SMILES:   NCCC(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/b12-11+/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=59.1118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.523 g/mol  logS: -7.0359  SlogP: 5.8605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540991  Sterimol/B1: 2.26989  Sterimol/B2: 3.38633  Sterimol/B3: 3.87295
  Sterimol/B4: 7.05849  Sterimol/L: 19.2588 
 
 Surface and Volume Properties
  Accessible surface: 618.008  Positive charged surface: 480.434  Negative charged surface: 137.574  Volume: 351.875
  Hydrophobic surface: 477.123  Hydrophilic surface: 140.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03464534
PUBCHEM-ZINC05964173