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PUBCHEM-ZINC02381356

 MMsINC code: MMs02886099
Type: Neutral
Formula: C23H17N3O3
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)C(=O)Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C23H17N3O3/c27-21-13-12-16-7-1-3-9-17(16)19(21)14-24-26-23(29)22(28)25-20-11-5-8-15-6-2-4-10-18(15)20/h1-14,27H,(H,25,28)(H,26,29)/b24-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.407 g/mol  logS: -7.16049  SlogP: 3.7874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00846532  Sterimol/B1: 2.12677  Sterimol/B2: 3.49079  Sterimol/B3: 3.59046
  Sterimol/B4: 6.43912  Sterimol/L: 20.6083 
 
 Surface and Volume Properties
  Accessible surface: 650.647  Positive charged surface: 351.116  Negative charged surface: 278.095  Volume: 358.875
  Hydrophobic surface: 500.035  Hydrophilic surface: 150.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.