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ASINEX-ZINC00291229

 MMsINC code: MMs00110704
Type: Neutral
Formula: C20H16N2O3
SMILES:   o1c2c(nc1-c1ccc(cc1)CC)cc(NC(=O)c1occc1)cc2
InChI:   InChI=1/C20H16N2O3/c1-2-13-5-7-14(8-6-13)20-22-16-12-15(9-10-17(16)25-20)21-19(23)18-4-3-11-24-18/h3-12H,2H2,1H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.359 g/mol  logS: -7.41125  SlogP: 4.90247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014927  Sterimol/B1: 2.01542  Sterimol/B2: 3.45311  Sterimol/B3: 3.7462
  Sterimol/B4: 5.27411  Sterimol/L: 21.5237 
 
 Surface and Volume Properties
  Accessible surface: 606.212  Positive charged surface: 341.136  Negative charged surface: 265.076  Volume: 316.625
  Hydrophobic surface: 491.391  Hydrophilic surface: 114.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.