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PUBCHEM-ZINC06382262

 MMsINC code: MMs03696926
Type: Tautomer
Formula: C24H28N2O4
SMILES:   Oc1ccc(cc1)C\1N(CCCN(C)C)C(=O)C(=O)/C/1=C(\O)/c1cc(ccc1C)C
InChI:   InChI=1/C24H28N2O4/c1-15-6-7-16(2)19(14-15)22(28)20-21(17-8-10-18(27)11-9-17)26(24(30)23(20)29)13-5-12-25(3)4/h6-11,14,21,27-28H,5,12-13H2,1-4H3/b22-20+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.54815  SlogP: 3.47794  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0838334  Sterimol/B1: 1.983  Sterimol/B2: 3.67635  Sterimol/B3: 4.32491
  Sterimol/B4: 11.5493  Sterimol/L: 17.5825 
 
 Surface and Volume Properties
  Accessible surface: 692.55  Positive charged surface: 476.684  Negative charged surface: 215.866  Volume: 403.875
  Hydrophobic surface: 558.209  Hydrophilic surface: 134.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs03696923
PUBCHEM-ZINC06382262