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PUBCHEM-ZINC00516239

 MMsINC code: MMs02698711
Type: Neutral
Formula: C21H19N3O2
SMILES:   O(c1cc(ccc1)\C=N\NC(=O)Nc1ccccc1C)c1ccccc1
InChI:   InChI=1/C21H19N3O2/c1-16-8-5-6-13-20(16)23-21(25)24-22-15-17-9-7-12-19(14-17)26-18-10-3-2-4-11-18/h2-15H,1H3,(H2,23,24,25)/b22-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.402 g/mol  logS: -5.37851  SlogP: 4.94292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444966  Sterimol/B1: 2.83717  Sterimol/B2: 3.2976  Sterimol/B3: 4.41429
  Sterimol/B4: 6.42777  Sterimol/L: 20.4878 
 
 Surface and Volume Properties
  Accessible surface: 637.22  Positive charged surface: 367.915  Negative charged surface: 269.304  Volume: 341
  Hydrophobic surface: 547.686  Hydrophilic surface: 89.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.