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PUBCHEM-ZINC05964145

 MMsINC code: MMs03464491
Type: Ionized
Formula: C20H36N+
SMILES:   [NH3+]CCC(\C=C/CC(CCC=1C(CC=CC=1C)(C)C)C)C
InChI:   InChI=1/C20H35N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-7,9-10,16-17H,8,11-15,21H2,1-5H3/p+1/b9-6-/t16-,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.515 g/mol  logS: -5.84719  SlogP: 4.9197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831278  Sterimol/B1: 2.32677  Sterimol/B2: 2.85858  Sterimol/B3: 4.94203
  Sterimol/B4: 7.38215  Sterimol/L: 16.7677 
 
 Surface and Volume Properties
  Accessible surface: 617.908  Positive charged surface: 481.15  Negative charged surface: 136.758  Volume: 358
  Hydrophobic surface: 451.561  Hydrophilic surface: 166.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03464490
PUBCHEM-ZINC05964145