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PUBCHEM-ZINC05964149

 MMsINC code: MMs03464496
Type: Neutral
Formula: C20H33N
SMILES:   NCCC(\C=C\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/h6,8-9,11-12,17H,7,10,13-15,21H2,1-5H3/b9-6+,12-11+,16-8+/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.491 g/mol  logS: -7.05564  SlogP: 5.5566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555169  Sterimol/B1: 2.46807  Sterimol/B2: 3.32107  Sterimol/B3: 4.2633
  Sterimol/B4: 6.53895  Sterimol/L: 18.718 
 
 Surface and Volume Properties
  Accessible surface: 619.059  Positive charged surface: 454.376  Negative charged surface: 164.683  Volume: 341
  Hydrophobic surface: 490.396  Hydrophilic surface: 128.663
 
 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


MMs03464497
PUBCHEM-ZINC05964149