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ASINEX-ZINC02188053

 MMsINC code: MMs00264764
Type: Neutral
Formula: C22H23N3O5
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NCC(OC)=O
InChI:   InChI=1/C22H23N3O5/c1-29-20(26)13-24-21(27)19(11-16-12-23-18-10-6-5-9-17(16)18)25-22(28)30-14-15-7-3-2-4-8-15/h2-10,12,19,23H,11,13-14H2,1H3,(H,24,27)(H,25,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -4.30784  SlogP: 2.56097  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0515495  Sterimol/B1: 3.62271  Sterimol/B2: 3.78902  Sterimol/B3: 4.71334
  Sterimol/B4: 6.80193  Sterimol/L: 20.0911 
 
 Surface and Volume Properties
  Accessible surface: 669.471  Positive charged surface: 441.874  Negative charged surface: 225.082  Volume: 384.625
  Hydrophobic surface: 492.777  Hydrophilic surface: 176.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.