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ENAMINE-ZINC03462371

 MMsINC code: MMs01457888
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(C(=O)C(NC(=O)c1ccccc1)C(C)C)CC(=O)Nc1ccccc1C(=O)C
InChI:   InChI=1/C22H24N2O5/c1-14(2)20(24-21(27)16-9-5-4-6-10-16)22(28)29-13-19(26)23-18-12-8-7-11-17(18)15(3)25/h4-12,14,20H,13H2,1-3H3,(H,23,26)(H,24,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.97863  SlogP: 2.8255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041789  Sterimol/B1: 2.44713  Sterimol/B2: 4.27038  Sterimol/B3: 5.31371
  Sterimol/B4: 5.50126  Sterimol/L: 20.4772 
 
 Surface and Volume Properties
  Accessible surface: 690.44  Positive charged surface: 404.718  Negative charged surface: 285.722  Volume: 379.875
  Hydrophobic surface: 532.719  Hydrophilic surface: 157.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.