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PUBCHEM-ZINC05964158

 MMsINC code: MMs03464509
Type: Neutral
Formula: C20H33N
SMILES:   NC\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/b12-11+,16-8+,17-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.491 g/mol  logS: -6.55097  SlogP: 5.7007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657486  Sterimol/B1: 2.34297  Sterimol/B2: 2.80345  Sterimol/B3: 4.76413
  Sterimol/B4: 6.77224  Sterimol/L: 16.8031 
 
 Surface and Volume Properties
  Accessible surface: 606.864  Positive charged surface: 439.047  Negative charged surface: 167.817  Volume: 341.625
  Hydrophobic surface: 479.273  Hydrophilic surface: 127.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03464510
PUBCHEM-ZINC05964158