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PUBCHEM-ZINC04481079

 MMsINC code: MMs03125299
Type: Ionized
Formula: C19H36N+
SMILES:   [NH+]1(CCCCC1)CC(C\C=C(\CCC=C(C)C)/C)(C)C
InChI:   InChI=1/C19H35N/c1-17(2)10-9-11-18(3)12-13-19(4,5)16-20-14-7-6-8-15-20/h10,12H,6-9,11,13-16H2,1-5H3/p+1/b18-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.504 g/mol  logS: -4.34321  SlogP: 4.1642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573753  Sterimol/B1: 2.6369  Sterimol/B2: 4.00275  Sterimol/B3: 4.26596
  Sterimol/B4: 6.4035  Sterimol/L: 16.9191 
 
 Surface and Volume Properties
  Accessible surface: 602.986  Positive charged surface: 461.879  Negative charged surface: 141.108  Volume: 343.375
  Hydrophobic surface: 542.96  Hydrophilic surface: 60.026
 
 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:


MMs03125298
PUBCHEM-ZINC04481079