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NCID-ZINC04098232

 MMsINC code: MMs02382703
Type: Neutral
Formula: C39H40N2O6+2
SMILES:   O(c1cc(ccc1OC)Cc1[n+](ccc2c1cc(OC)c(OC)c2)C)c1ccc(cc1)Cc1[n+
](ccc2c1cc(OC)c(OC)c2)C
InChI:   InChI=1/C39H40N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-17,20-24H,18-19H2,1-7H3/q+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=297.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 632.757 g/mol  logS: -8.30991  SlogP: 7.37724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141702  Sterimol/B1: 2.50305  Sterimol/B2: 6.93109  Sterimol/B3: 8.3153
  Sterimol/B4: 8.49265  Sterimol/L: 21.6863 
 
 Surface and Volume Properties
  Accessible surface: 952.747  Positive charged surface: 761.847  Negative charged surface: 173.603  Volume: 614.625
  Hydrophobic surface: 841.589  Hydrophilic surface: 111.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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.