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PUBCHEM-ZINC05964842

 MMsINC code: MMs03465226
Type: Neutral
Formula: C24H34NO5+
SMILES:   O1C2C3[N+](C(CC(OC(=O)C(COC(=O)C(CC)CC)c4ccccc4)C3)C12)(C)C
InChI:   InChI=1/C24H34NO5/c1-5-15(6-2)23(26)28-14-18(16-10-8-7-9-11-16)24(27)29-17-12-19-21-22(30-21)20(13-17)25(19,3)4/h7-11,15,17-22H,5-6,12-14H2,1-4H3/q+1/t17-,18-,19+,20-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.538 g/mol  logS: -4.31236  SlogP: 3.0498  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0517113  Sterimol/B1: 3.5022  Sterimol/B2: 4.48908  Sterimol/B3: 5.27171
  Sterimol/B4: 6.32471  Sterimol/L: 18.769 
 
 Surface and Volume Properties
  Accessible surface: 712.713  Positive charged surface: 521.092  Negative charged surface: 191.62  Volume: 415.625
  Hydrophobic surface: 577.149  Hydrophilic surface: 135.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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.