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PUBCHEM-ZINC06380211

 MMsINC code: MMs03693970
Type: Tautomer
Formula: C24H28N2O4
SMILES:   O(C)c1cc(ccc1)/C(/O)=C\1/C(N(CCN(CC)CC)C(=O)C/1=O)c1ccccc1
InChI:   InChI=1/C24H28N2O4/c1-4-25(5-2)14-15-26-21(17-10-7-6-8-11-17)20(23(28)24(26)29)22(27)18-12-9-13-19(16-18)30-3/h6-13,16,21,27H,4-5,14-15H2,1-3H3/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.46529  SlogP: 3.5542  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196754  Sterimol/B1: 3.54669  Sterimol/B2: 4.66229  Sterimol/B3: 6.05477
  Sterimol/B4: 8.24848  Sterimol/L: 15.9263 
 
 Surface and Volume Properties
  Accessible surface: 676.852  Positive charged surface: 456.581  Negative charged surface: 220.271  Volume: 404.375
  Hydrophobic surface: 507.582  Hydrophilic surface: 169.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03693967
PUBCHEM-ZINC06380211