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ENAMINE-ZINC05447493

 MMsINC code: MMs01615590
Type: Neutral
Formula: C22H19N3O2
SMILES:   Oc1ccccc1\C=N\c1ccc(cc1)/C(=N\NC(=O)c1ccccc1)/C
InChI:   InChI=1/C22H19N3O2/c1-16(24-25-22(27)18-7-3-2-4-8-18)17-11-13-20(14-12-17)23-15-19-9-5-6-10-21(19)26/h2-15,26H,1H3,(H,25,27)/b23-15+,24-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.413 g/mol  logS: -5.4071  SlogP: 4.2968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010177  Sterimol/B1: 2.18414  Sterimol/B2: 2.54484  Sterimol/B3: 3.49634
  Sterimol/B4: 6.3497  Sterimol/L: 22.8479 
 
 Surface and Volume Properties
  Accessible surface: 655.616  Positive charged surface: 361.907  Negative charged surface: 293.709  Volume: 351.375
  Hydrophobic surface: 547.038  Hydrophilic surface: 108.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.