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CHEMBRIDGE-ZINC02887790

 MMsINC code: MMs00736238
Type: Neutral
Formula: C21H17N3O2
SMILES:   OC(=O)c1ccc(cc1)/C(=C\c1cc(n(c1C)-c1ncccc1)C)/C#N
InChI:   InChI=1/C21H17N3O2/c1-14-11-18(15(2)24(14)20-5-3-4-10-23-20)12-19(13-22)16-6-8-17(9-7-16)21(25)26/h3-12H,1-2H3,(H,25,26)/b19-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.386 g/mol  logS: -3.82951  SlogP: 4.25152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840342  Sterimol/B1: 2.32583  Sterimol/B2: 3.34213  Sterimol/B3: 4.77477
  Sterimol/B4: 8.77978  Sterimol/L: 15.0102 
 
 Surface and Volume Properties
  Accessible surface: 593.974  Positive charged surface: 340.413  Negative charged surface: 253.561  Volume: 336.125
  Hydrophobic surface: 407.506  Hydrophilic surface: 186.468
 
 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


MMs00736239
CHEMBRIDGE-ZINC02887790