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NCID-ZINC01766808

 MMsINC code: MMs02369987
Type: Neutral
Formula: C35H32N2O2+2
SMILES:   O(c1cc(ccc1OC)Cc1[n+](ccc2c1cccc2)C)c1ccc(cc1)Cc1[n+](ccc2c1
cccc2)C
InChI:   InChI=1/C35H32N2O2/c1-36-20-18-27-8-4-6-10-30(27)32(36)22-25-12-15-29(16-13-25)39-35-24-26(14-17-34(35)38-3)23-33-31-11-7-5-9-28(31)19-21-37(33)2/h4-21,24H,22-23H2,1-3H3/q+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=236.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.653 g/mol  logS: -8.10839  SlogP: 7.34284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121905  Sterimol/B1: 2.5864  Sterimol/B2: 4.37118  Sterimol/B3: 7.26407
  Sterimol/B4: 9.28339  Sterimol/L: 18.8637 
 
 Surface and Volume Properties
  Accessible surface: 799.851  Positive charged surface: 551.908  Negative charged surface: 228.266  Volume: 517
  Hydrophobic surface: 716.663  Hydrophilic surface: 83.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.