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PUBCHEM-ZINC06382409

 MMsINC code: MMs03697379
Type: Tautomer
Formula: C24H28N2O4
SMILES:   Oc1cc(ccc1)C1N(CCCN(C)C)C(=O)C(=O)C1C(=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/h5,7-10,13-14,20-21,27H,6,11-12H2,1-4H3/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.44649  SlogP: 3.00774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178826  Sterimol/B1: 2.24088  Sterimol/B2: 5.34731  Sterimol/B3: 5.55472
  Sterimol/B4: 7.44149  Sterimol/L: 16.262 
 
 Surface and Volume Properties
  Accessible surface: 633.251  Positive charged surface: 450.99  Negative charged surface: 182.261  Volume: 400.75
  Hydrophobic surface: 488.994  Hydrophilic surface: 144.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03697376
PUBCHEM-ZINC06382409