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ASINEX-ZINC04520135

 MMsINC code: MMs00347990
Type: Neutral
Formula: C23H27N3O5
SMILES:   O(C)c1ccc(N2C(=O)C(N(CCOC)C2=O)CC(=O)Nc2ccc(cc2)CC)cc1
InChI:   InChI=1/C23H27N3O5/c1-4-16-5-7-17(8-6-16)24-21(27)15-20-22(28)26(23(29)25(20)13-14-30-2)18-9-11-19(31-3)12-10-18/h5-12,20H,4,13-15H2,1-3H3,(H,24,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.485 g/mol  logS: -4.81287  SlogP: 3.06997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551077  Sterimol/B1: 2.99881  Sterimol/B2: 4.52127  Sterimol/B3: 5.02221
  Sterimol/B4: 9.21906  Sterimol/L: 18.9005 
 
 Surface and Volume Properties
  Accessible surface: 730.629  Positive charged surface: 529.736  Negative charged surface: 200.893  Volume: 410.375
  Hydrophobic surface: 617.497  Hydrophilic surface: 113.132
 
 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.