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PUBCHEM-ZINC00613352

MMsINC code: MMs02713297

Type: Neutral
Formula: C21H18N4O
SMILES:   O=C(NCc1ccccc1)Cn1c2c(nc1-c1ncccc1)cccc2
InChI:   InChI=1/C21H18N4O/c26-20(23-14-16-8-2-1-3-9-16)15-25-19-12-5-4-10-17(19)24-21(25)18-11-6-7-13-22-18/h1-13H,14-15H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.9691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.402 g/mol  logS: -5.03538  SlogP: 3.9475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366505  Sterimol/B1: 2.82438  Sterimol/B2: 3.60501  Sterimol/B3: 5.86787
  Sterimol/B4: 7.6288  Sterimol/L: 16.5765 
 
 Surface and Volume Properties
  Accessible surface: 614.709  Positive charged surface: 367.799  Negative charged surface: 246.909  Volume: 337.125
  Hydrophobic surface: 550.321  Hydrophilic surface: 64.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.