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PUBCHEM-ZINC04869458

 MMsINC code: MMs03180119
Type: Neutral
Formula: C23H19N3O2
SMILES:   Oc1cc(O)ccc1/C(=N\Nc1ccccc1)/Cc1nc2c(cc1)cccc2
InChI:   InChI=1/C23H19N3O2/c27-19-12-13-20(23(28)15-19)22(26-25-17-7-2-1-3-8-17)14-18-11-10-16-6-4-5-9-21(16)24-18/h1-13,15,25,27-28H,14H2/b26-22-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.424 g/mol  logS: -5.15264  SlogP: 4.70487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186909  Sterimol/B1: 3.01625  Sterimol/B2: 4.35167  Sterimol/B3: 4.48555
  Sterimol/B4: 8.95994  Sterimol/L: 15.9873 
 
 Surface and Volume Properties
  Accessible surface: 650.326  Positive charged surface: 373.229  Negative charged surface: 271.914  Volume: 359.5
  Hydrophobic surface: 545.767  Hydrophilic surface: 104.559
 
 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.