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ASINEX-ZINC01366714

 MMsINC code: MMs00249161
Type: Neutral
Formula: C21H20N2O5
SMILES:   O1c2cc(ccc2OC1)CN(CC1=Cc2c(NC1=O)cc(OC)cc2)C(=O)C
InChI:   InChI=1/C21H20N2O5/c1-13(24)23(10-14-3-6-19-20(7-14)28-12-27-19)11-16-8-15-4-5-17(26-2)9-18(15)22-21(16)25/h3-9H,10-12H2,1-2H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=87.4982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.4 g/mol  logS: -4.0721  SlogP: 3.0745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423776  Sterimol/B1: 2.45121  Sterimol/B2: 2.53308  Sterimol/B3: 4.28637
  Sterimol/B4: 8.07044  Sterimol/L: 20.1326 
 
 Surface and Volume Properties
  Accessible surface: 615.181  Positive charged surface: 415.605  Negative charged surface: 199.576  Volume: 350.5
  Hydrophobic surface: 467.714  Hydrophilic surface: 147.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.