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PUBCHEM-ZINC03146899

 MMsINC code: MMs03001209
Type: Neutral
Formula: C27H22N2O4
SMILES:   Oc1ccc2c(cccc2)c1\C=N\c1ccc(cc1)C(=O)Nc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C27H22N2O4/c1-2-33-27(32)20-9-14-22(15-10-20)29-26(31)19-7-12-21(13-8-19)28-17-24-23-6-4-3-5-18(23)11-16-25(24)30/h3-17,30H,2H2,1H3,(H,29,31)/b28-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.483 g/mol  logS: -7.50448  SlogP: 5.725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00653896  Sterimol/B1: 2.66829  Sterimol/B2: 3.01429  Sterimol/B3: 3.59355
  Sterimol/B4: 6.40331  Sterimol/L: 25.2751 
 
 Surface and Volume Properties
  Accessible surface: 761.206  Positive charged surface: 443.011  Negative charged surface: 307.567  Volume: 420
  Hydrophobic surface: 611.38  Hydrophilic surface: 149.826
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.