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CHEMDIV-ZINC04876289

 MMsINC code: MMs00959606
Type: Neutral
Formula: C20H19N3O5
SMILES:   o1cccc1C(=O)N1CCN(CC1)C(=O)Cc1c2c([nH]c1C(O)=O)cccc2
InChI:   InChI=1/C20H19N3O5/c24-17(12-14-13-4-1-2-5-15(13)21-18(14)20(26)27)22-7-9-23(10-8-22)19(25)16-6-3-11-28-16/h1-6,11,21H,7-10,12H2,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.388 g/mol  logS: -3.6336  SlogP: 1.98617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800626  Sterimol/B1: 2.51376  Sterimol/B2: 3.72192  Sterimol/B3: 4.75866
  Sterimol/B4: 8.72238  Sterimol/L: 18.3562 
 
 Surface and Volume Properties
  Accessible surface: 622.008  Positive charged surface: 378.369  Negative charged surface: 240.308  Volume: 342.75
  Hydrophobic surface: 456.218  Hydrophilic surface: 165.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00959607
CHEMDIV-ZINC04876289