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PUBCHEM-ZINC05964142

 MMsINC code: MMs03464485
Type: Ionized
Formula: C20H30N+
SMILES:   [NH3+]C\C=C(/C=C/C=C(\C=C\C=1C(CC=CC=1C)(C)C)/C)\C
InChI:   InChI=1/C20H29N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13H,14-15,21H2,1-5H3/p+1/b9-6+,12-11+,16-8+,17-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.467 g/mol  logS: -6.74394  SlogP: 4.5359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701339  Sterimol/B1: 2.34472  Sterimol/B2: 2.49033  Sterimol/B3: 5.95316
  Sterimol/B4: 6.57906  Sterimol/L: 18.9708 
 
 Surface and Volume Properties
  Accessible surface: 627.664  Positive charged surface: 450.153  Negative charged surface: 177.512  Volume: 339
  Hydrophobic surface: 494.809  Hydrophilic surface: 132.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03464484
PUBCHEM-ZINC05964142