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ENAMINE-ZINC03522610

 MMsINC code: MMs01489818
Type: Neutral
Formula: C22H20N2O5
SMILES:   O=C1N(CC=C)C(=O)c2c1cc(cc2)C(OCC(=O)N(Cc1ccccc1)C)=O
InChI:   InChI=1/C22H20N2O5/c1-3-11-24-20(26)17-10-9-16(12-18(17)21(24)27)22(28)29-14-19(25)23(2)13-15-7-5-4-6-8-15/h3-10,12H,1,11,13-14H2,2H3

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Potential Energy
Epot(MMFF94)=70.3084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.411 g/mol  logS: -4.64717  SlogP: 2.5504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312539  Sterimol/B1: 2.32495  Sterimol/B2: 3.53371  Sterimol/B3: 3.73357
  Sterimol/B4: 7.61792  Sterimol/L: 21.4702 
 
 Surface and Volume Properties
  Accessible surface: 680.13  Positive charged surface: 408.09  Negative charged surface: 272.04  Volume: 369.25
  Hydrophobic surface: 478.468  Hydrophilic surface: 201.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.