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ASINEX-ZINC01981819

 MMsINC code: MMs00260333
Type: Neutral
Formula: C19H22N2O5
SMILES:   O=C1N(CC(OC(C(=O)NC2CCCCC2)C)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C19H22N2O5/c1-12(17(23)20-13-7-3-2-4-8-13)26-16(22)11-21-18(24)14-9-5-6-10-15(14)19(21)25/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H,20,23)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.394 g/mol  logS: -4.31382  SlogP: 1.6632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0396504  Sterimol/B1: 2.27782  Sterimol/B2: 2.28932  Sterimol/B3: 4.96388
  Sterimol/B4: 6.30857  Sterimol/L: 20.244 
 
 Surface and Volume Properties
  Accessible surface: 635.615  Positive charged surface: 405.459  Negative charged surface: 230.157  Volume: 334.625
  Hydrophobic surface: 465.064  Hydrophilic surface: 170.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.