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PUBCHEM-ZINC06815066

MMsINC code: MMs03865586

Type: Neutral
Formula: C25H22N2O3
SMILES:   O(C)c1ccccc1N1C(O)=C(c2c(cccc2)C1=O)\C=N\c1cc(C)c(cc1)C
InChI:   InChI=1/C25H22N2O3/c1-16-12-13-18(14-17(16)2)26-15-21-19-8-4-5-9-20(19)24(28)27(25(21)29)22-10-6-7-11-23(22)30-3/h4-15,29H,1-3H3/b26-15+

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Potential Energy
Epot(MMFF94)=161.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -6.56613  SlogP: 5.60154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883291  Sterimol/B1: 2.22046  Sterimol/B2: 4.62765  Sterimol/B3: 5.28949
  Sterimol/B4: 9.26822  Sterimol/L: 17.6982 
 
 Surface and Volume Properties
  Accessible surface: 687.156  Positive charged surface: 418.977  Negative charged surface: 268.179  Volume: 387.75
  Hydrophobic surface: 616.684  Hydrophilic surface: 70.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.