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IBS-ZINC05450791

 MMsINC code: MMs01947538
Type: Tautomer
Formula: C19H23N3O5
SMILES:   OC=1NC(=O)N(CCCOC)C(=O)C=1C(=O)\C=C\c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H23N3O5/c1-21(2)14-8-5-13(6-9-14)7-10-15(23)16-17(24)20-19(26)22(18(16)25)11-4-12-27-3/h5-10,24H,4,11-12H2,1-3H3,(H,20,26)/b10-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.409 g/mol  logS: -3.15683  SlogP: 1.6928  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0217175  Sterimol/B1: 3.10155  Sterimol/B2: 3.24086  Sterimol/B3: 5.75635
  Sterimol/B4: 7.80252  Sterimol/L: 16.9746 
 
 Surface and Volume Properties
  Accessible surface: 661.653  Positive charged surface: 489.896  Negative charged surface: 171.756  Volume: 352.75
  Hydrophobic surface: 499.284  Hydrophilic surface: 162.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01947536
IBS-ZINC05450791