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PUBCHEM-ZINC05434323

 MMsINC code: MMs03268790
Type: Neutral
Formula: C26H42NO3+
SMILES:   O(C(=O)C)C1CC2CCC3C4CCC(=O)C4(CCC3C2(CC1[N+]1(CCCC1)C)C)C
InChI:   InChI=1/C26H42NO3/c1-17(28)30-23-15-18-7-8-19-20-9-10-24(29)25(20,2)12-11-21(19)26(18,3)16-22(23)27(4)13-5-6-14-27/h18-23H,5-16H2,1-4H3/q+1/t18-,19-,20-,21-,22-,23-,25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.626 g/mol  logS: -4.96935  SlogP: 4.7488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152774  Sterimol/B1: 2.32531  Sterimol/B2: 2.33318  Sterimol/B3: 6.06339
  Sterimol/B4: 8.61335  Sterimol/L: 16.6031 
 
 Surface and Volume Properties
  Accessible surface: 652.716  Positive charged surface: 502.082  Negative charged surface: 150.635  Volume: 441.875
  Hydrophobic surface: 543.655  Hydrophilic surface: 109.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.