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PUBCHEM-ZINC06382267

 MMsINC code: MMs03696947
Type: Tautomer
Formula: C24H28N2O4
SMILES:   Oc1cc(ccc1)C\1N(CCCN(C)C)C(=O)C(=O)/C/1=C(/O)\c1cc(ccc1C)C
InChI:   InChI=1/C24H28N2O4/c1-15-9-10-16(2)19(13-15)22(28)20-21(17-7-5-8-18(27)14-17)26(24(30)23(20)29)12-6-11-25(3)4/h5,7-10,13-14,21,27-28H,6,11-12H2,1-4H3/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4153 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: 0.244465  Sterimol/B1: 3.95803  Sterimol/B2: 4.57733  Sterimol/B3: 6.29541
  Sterimol/B4: 7.01854  Sterimol/L: 16.5373 
 
 Surface and Volume Properties
  Accessible surface: 651.628  Positive charged surface: 437.07  Negative charged surface: 214.558  Volume: 403.875
  Hydrophobic surface: 507.89  Hydrophilic surface: 143.738
 
 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:


MMs03696945
PUBCHEM-ZINC06382267