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ASINEX-ZINC00804778

 MMsINC code: MMs00172087
Type: Neutral
Formula: C20H22N2O4
SMILES:   O1c2c(OCC1C(=O)Nc1ccc(cc1)C(=O)NC(CC)C)cccc2
InChI:   InChI=1/C20H22N2O4/c1-3-13(2)21-19(23)14-8-10-15(11-9-14)22-20(24)18-12-25-16-6-4-5-7-17(16)26-18/h4-11,13,18H,3,12H2,1-2H3,(H,21,23)(H,22,24)/t13-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -4.63323  SlogP: 2.9934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243588  Sterimol/B1: 2.26435  Sterimol/B2: 2.44081  Sterimol/B3: 5.09638
  Sterimol/B4: 5.33363  Sterimol/L: 21.0271 
 
 Surface and Volume Properties
  Accessible surface: 636.586  Positive charged surface: 399.571  Negative charged surface: 237.015  Volume: 341.375
  Hydrophobic surface: 506.907  Hydrophilic surface: 129.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.