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PUBCHEM-ZINC02744687

MMsINC code: MMs02915204

Type: Neutral
Formula: C22H14N4O2
SMILES:   O=C(n1c2c(nc1)cccc2)c1cc(ccc1)C(=O)n1c2c(nc1)cccc2
InChI:   InChI=1/C22H14N4O2/c27-21(25-13-23-17-8-1-3-10-19(17)25)15-6-5-7-16(12-15)22(28)26-14-24-18-9-2-4-11-20(18)26/h1-14H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=122.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.38 g/mol  logS: -6.32272  SlogP: 3.763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34896  Sterimol/B1: 2.87524  Sterimol/B2: 3.76251  Sterimol/B3: 5.86289
  Sterimol/B4: 9.46984  Sterimol/L: 11.8311 
 
 Surface and Volume Properties
  Accessible surface: 564.65  Positive charged surface: 305.285  Negative charged surface: 259.366  Volume: 341
  Hydrophobic surface: 457.188  Hydrophilic surface: 107.462
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.