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NIH-ZINC05235329

 MMsINC code: MMs02536735
Type: Tautomer
Formula: C22H25N3O4
SMILES:   O(C)c1cc(ccc1)C\1N(CCCN(C)C)C(=O)C(=O)/C/1=C(/O)\c1ccncc1
InChI:   InChI=1/C22H25N3O4/c1-24(2)12-5-13-25-19(16-6-4-7-17(14-16)29-3)18(21(27)22(25)28)20(26)15-8-10-23-11-9-15/h4,6-11,14,19,26H,5,12-13H2,1-3H3/b20-18-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -2.7545  SlogP: 2.5591  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139514  Sterimol/B1: 4.38217  Sterimol/B2: 4.68783  Sterimol/B3: 6.38317
  Sterimol/B4: 6.52097  Sterimol/L: 15.124 
 
 Surface and Volume Properties
  Accessible surface: 618.02  Positive charged surface: 480.862  Negative charged surface: 137.157  Volume: 381.25
  Hydrophobic surface: 477.856  Hydrophilic surface: 140.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs02536733
NIH-ZINC05235329