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PUBCHEM-ZINC02553558

 MMsINC code: MMs02900158
Type: Neutral
Formula: C30H28N2O5
SMILES:   O(C(=O)c1ccc(OCCC)cc1)c1ccc(cc1OCC)\C=N\NC(=O)c1c2c(ccc1)ccc
c2
InChI:   InChI=1/C30H28N2O5/c1-3-18-36-24-15-13-23(14-16-24)30(34)37-27-17-12-21(19-28(27)35-4-2)20-31-32-29(33)26-11-7-9-22-8-5-6-10-25(22)26/h5-17,19-20H,3-4,18H2,1-2H3,(H,32,33)/b31-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.563 g/mol  logS: -8.48704  SlogP: 6.0104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166094  Sterimol/B1: 2.12167  Sterimol/B2: 3.99419  Sterimol/B3: 5.91402
  Sterimol/B4: 9.8608  Sterimol/L: 27.2337 
 
 Surface and Volume Properties
  Accessible surface: 883.807  Positive charged surface: 538.157  Negative charged surface: 335.405  Volume: 485.5
  Hydrophobic surface: 736.336  Hydrophilic surface: 147.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.