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ASINEX-ZINC00078046

 MMsINC code: MMs00070568
Type: Tautomer
Formula: C19H18N2O4
SMILES:   O(C)c1cc(ccc1)C1N(Cc2cccnc2)C(=O)C(=O)C1C(=O)C
InChI:   InChI=1/C19H18N2O4/c1-12(22)16-17(14-6-3-7-15(9-14)25-2)21(19(24)18(16)23)11-13-5-4-8-20-10-13/h3-10,16-17H,11H2,1-2H3/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.363 g/mol  logS: -2.56054  SlogP: 2.3099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17524  Sterimol/B1: 2.14519  Sterimol/B2: 3.69151  Sterimol/B3: 6.108
  Sterimol/B4: 6.98893  Sterimol/L: 14.6211 
 
 Surface and Volume Properties
  Accessible surface: 555.764  Positive charged surface: 362.721  Negative charged surface: 193.043  Volume: 317.125
  Hydrophobic surface: 427.428  Hydrophilic surface: 128.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00070567
ASINEX-ZINC00078046