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NCID-ZINC01724898

 MMsINC code: MMs02348830
Type: Neutral
Formula: C36H34N2O3+2
SMILES:   O(c1ccc(cc1)Cc1[n+](ccc2c1cc(OC)cc2)C)c1ccc(cc1)Cc1[n+](ccc2
c1cc(OC)cc2)C
InChI:   InChI=1/C36H34N2O3/c1-37-19-17-27-9-15-31(39-3)23-33(27)35(37)21-25-5-11-29(12-6-25)41-30-13-7-26(8-14-30)22-36-34-24-32(40-4)16-10-28(34)18-20-38(36)2/h5-20,23-24H,21-22H2,1-4H3/q+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.679 g/mol  logS: -8.15877  SlogP: 7.35144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117534  Sterimol/B1: 2.8721  Sterimol/B2: 3.01498  Sterimol/B3: 8.00588
  Sterimol/B4: 8.73609  Sterimol/L: 19.7238 
 
 Surface and Volume Properties
  Accessible surface: 868.315  Positive charged surface: 621.972  Negative charged surface: 228.664  Volume: 540.25
  Hydrophobic surface: 769.217  Hydrophilic surface: 99.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.