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IBS-ZINC01820522

 MMsINC code: MMs01777241
Type: Neutral
Formula: C25H23NO4
SMILES:   O1c2c(cccc2)/C(=N/c2ccc(OCC)cc2)/C=C1c1cc(OC)c(OC)cc1
InChI:   InChI=1/C25H23NO4/c1-4-29-19-12-10-18(11-13-19)26-21-16-24(30-22-8-6-5-7-20(21)22)17-9-14-23(27-2)25(15-17)28-3/h5-16H,4H2,1-3H3/b26-21+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.462 g/mol  logS: -6.94547  SlogP: 5.6568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283419  Sterimol/B1: 2.74683  Sterimol/B2: 3.54503  Sterimol/B3: 7.42065
  Sterimol/B4: 8.60832  Sterimol/L: 16.7139 
 
 Surface and Volume Properties
  Accessible surface: 703.116  Positive charged surface: 482.531  Negative charged surface: 220.584  Volume: 393.125
  Hydrophobic surface: 644.179  Hydrophilic surface: 58.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.