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CHEMBLOCK-ZINC01433513

 MMsINC code: MMs00524821
Type: Neutral
Formula: C22H19N3O2
SMILES:   O(C)c1cc(ccc1OC)\C=N\c1cc2nc([nH]c2cc1)-c1ccccc1
InChI:   InChI=1/C22H19N3O2/c1-26-20-11-8-15(12-21(20)27-2)14-23-17-9-10-18-19(13-17)25-22(24-18)16-6-4-3-5-7-16/h3-14H,1-2H3,(H,24,25)/b23-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.413 g/mol  logS: -6.51574  SlogP: 4.9977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206389  Sterimol/B1: 2.1783  Sterimol/B2: 2.9963  Sterimol/B3: 3.84747
  Sterimol/B4: 7.27884  Sterimol/L: 21.5248 
 
 Surface and Volume Properties
  Accessible surface: 661.798  Positive charged surface: 441.263  Negative charged surface: 220.535  Volume: 349.625
  Hydrophobic surface: 592.793  Hydrophilic surface: 69.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00524822
CHEMBLOCK-ZINC01433513