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PUBCHEM-ZINC01622306

 MMsINC code: MMs02816534
Type: Tautomer
Formula: C22H20N2O3
SMILES:   OC(=O)\C=C/C(=O)N1c2c(CC1c1c3c(n(C)c1C)cccc3)cccc2
InChI:   InChI=1/C22H20N2O3/c1-14-22(16-8-4-6-10-18(16)23(14)2)19-13-15-7-3-5-9-17(15)24(19)20(25)11-12-21(26)27/h3-12,19H,13H2,1-2H3,(H,26,27)/b12-11-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.413 g/mol  logS: -4.43171  SlogP: 4.21259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.36166  Sterimol/B1: 2.25369  Sterimol/B2: 5.39965  Sterimol/B3: 6.8237
  Sterimol/B4: 7.84582  Sterimol/L: 13.485 
 
 Surface and Volume Properties
  Accessible surface: 592.549  Positive charged surface: 355.636  Negative charged surface: 235.239  Volume: 347.125
  Hydrophobic surface: 486.1  Hydrophilic surface: 106.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02816533
PUBCHEM-ZINC01622306