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AURORAFEINCHEMIE-ZINC03957706

 MMsINC code: MMs00459117
Type: Neutral
Formula: C40H30N2+2
SMILES:   [n+]1(c2c(cccc2)c(c2c1cccc2)-c1c2c([n+](c3c1cccc3)Cc1ccccc1)
cccc2)Cc1ccccc1
InChI:   InChI=1/C40H30N2/c1-3-15-29(16-4-1)27-41-35-23-11-7-19-31(35)39(32-20-8-12-24-36(32)41)40-33-21-9-13-25-37(33)42(28-30-17-5-2-6-18-30)38-26-14-10-22-34(38)40/h1-26H,27-28H2/q+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=253.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.694 g/mol  logS: -11.9567  SlogP: 9.1708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18117  Sterimol/B1: 2.88865  Sterimol/B2: 4.33236  Sterimol/B3: 6.56144
  Sterimol/B4: 7.56446  Sterimol/L: 18.1527 
 
 Surface and Volume Properties
  Accessible surface: 811.461  Positive charged surface: 449.885  Negative charged surface: 360.231  Volume: 545.75
  Hydrophobic surface: 778.144  Hydrophilic surface: 33.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.