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IFLAB-ZINC05257873

 MMsINC code: MMs02086964
Type: Neutral
Formula: C19H23N3O4
SMILES:   Oc1ccc(NC(=O)CC(NCCNCc2ccccc2)C(O)=O)cc1
InChI:   InChI=1/C19H23N3O4/c23-16-8-6-15(7-9-16)22-18(24)12-17(19(25)26)21-11-10-20-13-14-4-2-1-3-5-14/h1-9,17,20-21,23H,10-13H2,(H,22,24)(H,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.41 g/mol  logS: -2.40456  SlogP: 1.8198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458566  Sterimol/B1: 2.57997  Sterimol/B2: 4.26197  Sterimol/B3: 4.28164
  Sterimol/B4: 8.97848  Sterimol/L: 18.217 
 
 Surface and Volume Properties
  Accessible surface: 669.374  Positive charged surface: 435.845  Negative charged surface: 233.529  Volume: 345.375
  Hydrophobic surface: 467.719  Hydrophilic surface: 201.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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.