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PUBCHEM-ZINC06489164

 MMsINC code: MMs03763858
Type: Neutral
Formula: C25H20N2O4
SMILES:   OC=1N(C(=O)c2c(cccc2)C=1\C=N\c1ccccc1)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C25H20N2O4/c1-2-31-25(30)17-12-14-19(15-13-17)27-23(28)21-11-7-6-10-20(21)22(24(27)29)16-26-18-8-4-3-5-9-18/h3-16,29H,2H2,1H3/b26-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.445 g/mol  logS: -6.27685  SlogP: 5.1528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343868  Sterimol/B1: 2.34531  Sterimol/B2: 4.87613  Sterimol/B3: 5.32783
  Sterimol/B4: 7.98067  Sterimol/L: 21.1422 
 
 Surface and Volume Properties
  Accessible surface: 707.645  Positive charged surface: 414.014  Negative charged surface: 293.631  Volume: 391.5
  Hydrophobic surface: 576.647  Hydrophilic surface: 130.998
 
 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.