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PUBCHEM-ZINC05964162

 MMsINC code: MMs03464516
Type: Neutral
Formula: C20H33N
SMILES:   NC\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/b9-6+,12-11+,17-13+/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=67.9567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.491 g/mol  logS: -6.73579  SlogP: 5.5566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056163  Sterimol/B1: 2.44849  Sterimol/B2: 3.21093  Sterimol/B3: 4.04743
  Sterimol/B4: 6.57263  Sterimol/L: 18.6694 
 
 Surface and Volume Properties
  Accessible surface: 608.082  Positive charged surface: 443.468  Negative charged surface: 164.614  Volume: 341.125
  Hydrophobic surface: 457.799  Hydrophilic surface: 150.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03464517
PUBCHEM-ZINC05964162