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CHEMBRIDGE-ZINC04841794

 MMsINC code: MMs00799044
Type: Neutral
Formula: C22H19N3O2
SMILES:   o1c2cccnc2nc1-c1cccc(NC(=O)c2ccc(cc2)CC)c1C
InChI:   InChI=1/C22H19N3O2/c1-3-15-9-11-16(12-10-15)21(26)24-18-7-4-6-17(14(18)2)22-25-20-19(27-22)8-5-13-23-20/h4-13H,3H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.413 g/mol  logS: -8.27163  SlogP: 5.01289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194325  Sterimol/B1: 2.27041  Sterimol/B2: 3.51246  Sterimol/B3: 3.90955
  Sterimol/B4: 6.9394  Sterimol/L: 20.8077 
 
 Surface and Volume Properties
  Accessible surface: 632.186  Positive charged surface: 382.638  Negative charged surface: 249.548  Volume: 346.875
  Hydrophobic surface: 525.89  Hydrophilic surface: 106.296
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.