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ENAMINE-ZINC06850940

 MMsINC code: MMs01706070
Type: Neutral
Formula: C20H21N3O4
SMILES:   O(Cc1ccc(cc1)C(=O)NN1C(=O)C(NC1=O)(CC)C)c1ccccc1
InChI:   InChI=1/C20H21N3O4/c1-3-20(2)18(25)23(19(26)21-20)22-17(24)15-11-9-14(10-12-15)13-27-16-7-5-4-6-8-16/h4-12H,3,13H2,1-2H3,(H,21,26)(H,22,24)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -4.76135  SlogP: 2.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360617  Sterimol/B1: 3.01875  Sterimol/B2: 3.46716  Sterimol/B3: 4.3524
  Sterimol/B4: 4.80223  Sterimol/L: 21.5709 
 
 Surface and Volume Properties
  Accessible surface: 642.417  Positive charged surface: 364.857  Negative charged surface: 277.559  Volume: 345.125
  Hydrophobic surface: 461.937  Hydrophilic surface: 180.48
 
 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.