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IBS-ZINC05450791

 MMsINC code: MMs01947536
Type: Neutral
Formula: C19H23N3O5
SMILES:   O=C1N(CCCOC)C(=O)NC(=O)C1C(=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/h5-10,16H,4,11-12H2,1-3H3,(H,20,24,26)/b10-7+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.409 g/mol  logS: -3.05517  SlogP: 1.066  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0427845  Sterimol/B1: 3.22259  Sterimol/B2: 3.70567  Sterimol/B3: 4.42551
  Sterimol/B4: 5.95362  Sterimol/L: 22.1041 
 
 Surface and Volume Properties
  Accessible surface: 665.136  Positive charged surface: 464.203  Negative charged surface: 200.932  Volume: 353
  Hydrophobic surface: 497.174  Hydrophilic surface: 167.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01947538
IBS-ZINC05450791


MMs01947537
IBS-ZINC05450791