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NCID-ZINC01562858

 MMsINC code: MMs02224732
Type: Neutral
Formula: C36H30N2O2
SMILES:   OC(Cc1nc2c(nc1CC(O)(c1ccccc1)c1ccccc1)cccc2)(c1ccccc1)c1cccc
c1
InChI:   InChI=1/C36H30N2O2/c39-35(27-15-5-1-6-16-27,28-17-7-2-8-18-28)25-33-34(38-32-24-14-13-23-31(32)37-33)26-36(40,29-19-9-3-10-20-29)30-21-11-4-12-22-30/h1-24,39-40H,25-26H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=215.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.648 g/mol  logS: -7.7265  SlogP: 7.20994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15463  Sterimol/B1: 2.46761  Sterimol/B2: 3.52059  Sterimol/B3: 4.85302
  Sterimol/B4: 12.6177  Sterimol/L: 15.361 
 
 Surface and Volume Properties
  Accessible surface: 789.241  Positive charged surface: 448.44  Negative charged surface: 340.801  Volume: 520.875
  Hydrophobic surface: 745.688  Hydrophilic surface: 43.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.