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ASINEX-ZINC01378077

 MMsINC code: MMs00251519
Type: Neutral
Formula: C20H24N2O5
SMILES:   O1CCCC1CN(CC1=Cc2c(NC1=O)cc1OCCOc1c2)C(=O)CC
InChI:   InChI=1/C20H24N2O5/c1-2-19(23)22(12-15-4-3-5-25-15)11-14-8-13-9-17-18(27-7-6-26-17)10-16(13)21-20(14)24/h8-10,15H,2-7,11-12H2,1H3,(H,21,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.421 g/mol  logS: -3.44511  SlogP: 2.2109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061925  Sterimol/B1: 2.12397  Sterimol/B2: 2.42795  Sterimol/B3: 5.19632
  Sterimol/B4: 8.15706  Sterimol/L: 17.7511 
 
 Surface and Volume Properties
  Accessible surface: 620.839  Positive charged surface: 476.258  Negative charged surface: 144.581  Volume: 349
  Hydrophobic surface: 497.885  Hydrophilic surface: 122.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.