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CHEMSTAR-ZINC02385112

 MMsINC code: MMs01081196
Type: Neutral
Formula: C22H17N3O2
SMILES:   Oc1ccc(-n2cccc2\C=N\NC(=O)c2c3c(ccc2)cccc3)cc1
InChI:   InChI=1/C22H17N3O2/c26-19-12-10-17(11-13-19)25-14-4-7-18(25)15-23-24-22(27)21-9-3-6-16-5-1-2-8-20(16)21/h1-15,26H,(H,24,27)/b23-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.397 g/mol  logS: -5.36809  SlogP: 4.1  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148317  Sterimol/B1: 2.99727  Sterimol/B2: 3.17669  Sterimol/B3: 5.42365
  Sterimol/B4: 6.13522  Sterimol/L: 18.0896 
 
 Surface and Volume Properties
  Accessible surface: 642.318  Positive charged surface: 331.088  Negative charged surface: 300.158  Volume: 344.375
  Hydrophobic surface: 504.843  Hydrophilic surface: 137.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.