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CHEMDIV-ZINC00269864

 MMsINC code: MMs00848770
Type: Neutral
Formula: C19H17N3O2
SMILES:   O(CC)c1ccc(Nc2nc3cc(OC)ccc3cc2C#N)cc1
InChI:   InChI=1/C19H17N3O2/c1-3-24-16-8-5-15(6-9-16)21-19-14(12-20)10-13-4-7-17(23-2)11-18(13)22-19/h4-11H,3H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.364 g/mol  logS: -4.6839  SlogP: 4.25738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026945  Sterimol/B1: 2.77034  Sterimol/B2: 3.24635  Sterimol/B3: 3.87299
  Sterimol/B4: 9.82379  Sterimol/L: 15.6408 
 
 Surface and Volume Properties
  Accessible surface: 594.951  Positive charged surface: 381.671  Negative charged surface: 207.878  Volume: 311.25
  Hydrophobic surface: 453.409  Hydrophilic surface: 141.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.