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PUBCHEM-ZINC02141689

 MMsINC code: MMs02876227
Type: Neutral
Formula: C42H32N2
SMILES:   Nc1c(c(c(cc1-c1ccccc1)-c1ccccc1)-c1cc(-c2ccccc2)c(N)c(c1)-c1
ccccc1)-c1ccccc1
InChI:   InChI=1/C42H32N2/c43-41-36(30-18-8-2-9-19-30)26-34(27-37(41)31-20-10-3-11-21-31)39-35(29-16-6-1-7-17-29)28-38(32-22-12-4-13-23-32)42(44)40(39)33-24-14-5-15-25-33/h1-28H,43-44H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=222.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.732 g/mol  logS: -15.3849  SlogP: 10.853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266777  Sterimol/B1: 2.96317  Sterimol/B2: 3.20569  Sterimol/B3: 8.49682
  Sterimol/B4: 10.8479  Sterimol/L: 17.8487 
 
 Surface and Volume Properties
  Accessible surface: 871.143  Positive charged surface: 513.539  Negative charged surface: 347.397  Volume: 579.5
  Hydrophobic surface: 815.152  Hydrophilic surface: 55.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  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.