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PUBCHEM-ZINC05985960

 MMsINC code: MMs03478057
Type: Tautomer
Formula: C22H23N3O5
SMILES:   O=C1/C(=C(\O)/c2ccncc2)/C(N(CCN(C)C)C1=O)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C22H23N3O5/c1-24(2)12-13-25-18(14-4-6-16(7-5-14)22(29)30-3)17(20(27)21(25)28)19(26)15-8-10-23-11-9-15/h4-11,18,26H,12-13H2,1-3H3/b19-17+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -2.88408  SlogP: 1.947  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148822  Sterimol/B1: 3.61957  Sterimol/B2: 4.7296  Sterimol/B3: 4.74472
  Sterimol/B4: 9.93391  Sterimol/L: 15.9691 
 
 Surface and Volume Properties
  Accessible surface: 680.388  Positive charged surface: 514.477  Negative charged surface: 165.911  Volume: 387.25
  Hydrophobic surface: 527.195  Hydrophilic surface: 153.193
 
 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:


MMs03478055
PUBCHEM-ZINC05985960