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IBS-ZINC05443440

 MMsINC code: MMs01947381
Type: Neutral
Formula: C22H22N2O5
SMILES:   O\1c2c(ccc(O)c2CN2CCN(CC2)C)C(=O)/C/1=C\c1cc2OCOc2cc1
InChI:   InChI=1/C22H22N2O5/c1-23-6-8-24(9-7-23)12-16-17(25)4-3-15-21(26)20(29-22(15)16)11-14-2-5-18-19(10-14)28-13-27-18/h2-5,10-11,25H,6-9,12-13H2,1H3/b20-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -4.05982  SlogP: 2.7509  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0908599  Sterimol/B1: 2.36576  Sterimol/B2: 2.46928  Sterimol/B3: 5.15453
  Sterimol/B4: 10.4927  Sterimol/L: 15.6334 
 
 Surface and Volume Properties
  Accessible surface: 634.142  Positive charged surface: 459.514  Negative charged surface: 174.628  Volume: 364.75
  Hydrophobic surface: 486.633  Hydrophilic surface: 147.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01947382
IBS-ZINC05443440