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PUBCHEM-ZINC06167714

 MMsINC code: MMs03576371
Type: Neutral
Formula: C25H20N2O4
SMILES:   OC=1N(c2ccc(cc2C)C)C(=O)c2c(cccc2)C=1\C=N\c1ccccc1C(O)=O
InChI:   InChI=1/C25H20N2O4/c1-15-11-12-22(16(2)13-15)27-23(28)18-8-4-3-7-17(18)20(24(27)29)14-26-21-10-6-5-9-19(21)25(30)31/h3-14,29H,1-2H3,(H,30,31)/b26-14+

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Potential Energy
Epot(MMFF94)=153.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.445 g/mol  logS: -6.1717  SlogP: 5.29114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10356  Sterimol/B1: 3.1885  Sterimol/B2: 3.91349  Sterimol/B3: 4.51919
  Sterimol/B4: 8.80662  Sterimol/L: 17.7378 
 
 Surface and Volume Properties
  Accessible surface: 659.311  Positive charged surface: 384.966  Negative charged surface: 274.345  Volume: 388.75
  Hydrophobic surface: 522.076  Hydrophilic surface: 137.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules


MMs03576372
PUBCHEM-ZINC06167714