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IFLAB-ZINC04568832

 MMsINC code: MMs02059439
Type: Ionized
Formula: C22H28N3O4+
SMILES:   O1c2cc(ccc2OC1)C([NH+]1CCN(CC1)C)CNC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C22H27N3O4/c1-24-9-11-25(12-10-24)19(17-5-8-20-21(13-17)29-15-28-20)14-23-22(26)16-3-6-18(27-2)7-4-16/h3-8,13,19H,9-12,14-15H2,1-2H3,(H,23,26)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -3.22462  SlogP: 0.8208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868609  Sterimol/B1: 2.07277  Sterimol/B2: 3.4116  Sterimol/B3: 4.35891
  Sterimol/B4: 10.1902  Sterimol/L: 19.5095 
 
 Surface and Volume Properties
  Accessible surface: 683.059  Positive charged surface: 540.513  Negative charged surface: 142.546  Volume: 389.875
  Hydrophobic surface: 587.582  Hydrophilic surface: 95.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02059438
IFLAB-ZINC04568832