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NCID-ZINC05567389

 MMsINC code: MMs02476043
Type: Neutral
Formula: C36H32N6O4
SMILES:   O(C)c1ccc(cc1)-c1c(nc(nc1-c1ccc(OC)cc1)N)-c1nc(nc(c1-c1ccc(O
C)cc1)-c1ccc(OC)cc1)N
InChI:   InChI=1/C36H32N6O4/c1-43-25-13-5-21(6-14-25)29-31(23-9-17-27(45-3)18-10-23)39-35(37)41-33(29)34-30(22-7-15-26(44-2)16-8-22)32(40-36(38)42-34)24-11-19-28(46-4)20-12-24/h5-20H,1-4H3,(H2,37,39,41)(H2,38,40,42)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 612.69 g/mol  logS: -12.0445  SlogP: 6.8004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388023  Sterimol/B1: 2.3775  Sterimol/B2: 3.61956  Sterimol/B3: 4.28874
  Sterimol/B4: 12.9288  Sterimol/L: 22.6962 
 
 Surface and Volume Properties
  Accessible surface: 887.227  Positive charged surface: 673.93  Negative charged surface: 207.073  Volume: 580.25
  Hydrophobic surface: 710.347  Hydrophilic surface: 176.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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.