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PUBCHEM-ZINC04787842

 MMsINC code: MMs03171318
Type: Neutral
Formula: C21H34NO4+
SMILES:   O1C2C(OC(OCCCC)C([N+](C)(C)C)C2O)CCC1c1ccccc1
InChI:   InChI=1/C21H34NO4/c1-5-6-14-24-21-18(22(2,3)4)19(23)20-17(26-21)13-12-16(25-20)15-10-8-7-9-11-15/h7-11,16-21,23H,5-6,12-14H2,1-4H3/q+1/t16-,17+,18+,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.506 g/mol  logS: -2.97748  SlogP: 2.9795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613811  Sterimol/B1: 2.37416  Sterimol/B2: 3.44098  Sterimol/B3: 3.97152
  Sterimol/B4: 8.39509  Sterimol/L: 19.2283 
 
 Surface and Volume Properties
  Accessible surface: 656.111  Positive charged surface: 513.512  Negative charged surface: 142.599  Volume: 376.75
  Hydrophobic surface: 552.803  Hydrophilic surface: 103.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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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Ions/Tautomers related molecules: no related molecules available.