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IBS-ZINC02130930

 MMsINC code: MMs01792869
Type: Neutral
Formula: C20H19N3O5
SMILES:   O=C1N(CCC(=O)NC(Cc2ccccc2)C(O)=O)C(=O)Nc2c1cccc2
InChI:   InChI=1/C20H19N3O5/c24-17(21-16(19(26)27)12-13-6-2-1-3-7-13)10-11-23-18(25)14-8-4-5-9-15(14)22-20(23)28/h1-9,16H,10-12H2,(H,21,24)(H,22,28)(H,26,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.388 g/mol  logS: -3.71161  SlogP: 1.87647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471226  Sterimol/B1: 2.53574  Sterimol/B2: 3.44852  Sterimol/B3: 3.55388
  Sterimol/B4: 9.20075  Sterimol/L: 16.7627 
 
 Surface and Volume Properties
  Accessible surface: 634.702  Positive charged surface: 361.189  Negative charged surface: 273.513  Volume: 346.125
  Hydrophobic surface: 425.643  Hydrophilic surface: 209.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01792870
IBS-ZINC02130930