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FDA-ZINC04198844

 MMsINC code: MMs01727512
Type: Neutral
Formula: C40H48N2O6+2
SMILES:   O1c2cc3C([N+](CCc3cc2OC)(C)C)Cc2ccc(Oc3c4C([N+](CCc4cc(OC)c3
OC)(C)C)Cc3cc1c(OC)cc3)cc2
InChI:   InChI=1/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=363.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 652.832 g/mol  logS: -7.01494  SlogP: 7.64248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581729  Sterimol/B1: 2.48127  Sterimol/B2: 3.58073  Sterimol/B3: 5.44829
  Sterimol/B4: 11.6464  Sterimol/L: 17.9855 
 
 Surface and Volume Properties
  Accessible surface: 868.999  Positive charged surface: 739.298  Negative charged surface: 129.701  Volume: 638.875
  Hydrophobic surface: 780.966  Hydrophilic surface: 88.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.