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PUBCHEM-ZINC02570260

 MMsINC code: MMs02902605
Type: Neutral
Formula: C29H20N2O4
SMILES:   O(C(=O)c1c2c(ccc1)cccc2)c1ccc(cc1)\C=N\NC(=O)c1cc2c(cc1O)ccc
c2
InChI:   InChI=1/C29H20N2O4/c32-27-17-22-8-2-1-7-21(22)16-26(27)28(33)31-30-18-19-12-14-23(15-13-19)35-29(34)25-11-5-9-20-6-3-4-10-24(20)25/h1-18,32H,(H,31,33)/b30-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.489 g/mol  logS: -9.04602  SlogP: 5.6817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308133  Sterimol/B1: 2.22482  Sterimol/B2: 2.50348  Sterimol/B3: 5.55732
  Sterimol/B4: 6.49257  Sterimol/L: 25.0355 
 
 Surface and Volume Properties
  Accessible surface: 780.952  Positive charged surface: 413.439  Negative charged surface: 344.221  Volume: 434.75
  Hydrophobic surface: 646.288  Hydrophilic surface: 134.664
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.