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NCID-ZINC05568004

MMsINC code: MMs02476297

Type: Neutral
Formula: C34H28N8O2
SMILES:   O=C(N\N=C(/Cc1nc2c(nc1C\C(=N/NC(=O)N)\c1c3c(ccc1)cccc3)cccc2
)\c1c2c(ccc1)cccc2)N
InChI:   InChI=1/C34H28N8O2/c35-33(43)41-39-29(25-15-7-11-21-9-1-3-13-23(21)25)19-31-32(38-28-18-6-5-17-27(28)37-31)20-30(40-42-34(36)44)26-16-8-12-22-10-2-4-14-24(22)26/h1-18H,19-20H2,(H3,35,41,43)(H3,36,42,44)/b39-29-,40-30-

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Potential Energy
Epot(MMFF94)=177.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 580.652 g/mol  logS: -9.66718  SlogP: 5.16634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324408  Sterimol/B1: 4.30255  Sterimol/B2: 4.39737  Sterimol/B3: 8.57768
  Sterimol/B4: 10.5949  Sterimol/L: 16.895 
 
 Surface and Volume Properties
  Accessible surface: 888.263  Positive charged surface: 478.042  Negative charged surface: 393.252  Volume: 543.75
  Hydrophobic surface: 649.235  Hydrophilic surface: 239.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.