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IBS-ZINC05389418

 MMsINC code: MMs01945283
Type: Neutral
Formula: C22H24N2O4
SMILES:   Oc1ccc(cc1)CC(NC(=O)CCc1c2c([nH]c1)cccc2)C(OCC)=O
InChI:   InChI=1/C22H24N2O4/c1-2-28-22(27)20(13-15-7-10-17(25)11-8-15)24-21(26)12-9-16-14-23-19-6-4-3-5-18(16)19/h3-8,10-11,14,20,23,25H,2,9,12-13H2,1H3,(H,24,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -3.9671  SlogP: 3.09664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558759  Sterimol/B1: 2.56437  Sterimol/B2: 3.29735  Sterimol/B3: 3.94317
  Sterimol/B4: 12.1066  Sterimol/L: 16.7407 
 
 Surface and Volume Properties
  Accessible surface: 695.133  Positive charged surface: 436.344  Negative charged surface: 253.671  Volume: 372.25
  Hydrophobic surface: 515.596  Hydrophilic surface: 179.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.