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ANALYTICONDISCOVERY-ZINC04260198

 MMsINC code: MMs00034302
Type: Neutral
Formula: C20H21N3O5
SMILES:   o1cccc1C(=O)N1CC2N(CC1)C(=O)C(NC2=O)Cc1ccc(OC)cc1
InChI:   InChI=1/C20H21N3O5/c1-27-14-6-4-13(5-7-14)11-15-19(25)23-9-8-22(12-16(23)18(24)21-15)20(26)17-3-2-10-28-17/h2-7,10,15-16H,8-9,11-12H2,1H3,(H,21,24)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.404 g/mol  logS: -3.59317  SlogP: 0.68227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341245  Sterimol/B1: 3.28917  Sterimol/B2: 3.41557  Sterimol/B3: 4.38351
  Sterimol/B4: 6.59224  Sterimol/L: 18.4112 
 
 Surface and Volume Properties
  Accessible surface: 616.802  Positive charged surface: 399.615  Negative charged surface: 217.186  Volume: 347.75
  Hydrophobic surface: 485.128  Hydrophilic surface: 131.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.