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IBS-ZINC04817728

 MMsINC code: MMs01898553
Type: Tautomer
Formula: C26H30N2O3
SMILES:   O=C1/C(=C(/O)\C=C\c2ccccc2)/C(N(CCN(CC)CC)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C26H30N2O3/c1-4-27(5-2)17-18-28-24(21-14-11-19(3)12-15-21)23(25(30)26(28)31)22(29)16-13-20-9-7-6-8-10-20/h6-16,24,29H,4-5,17-18H2,1-3H3/b16-13+,23-22-/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.537 g/mol  logS: -5.39465  SlogP: 4.41022  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128996  Sterimol/B1: 2.19432  Sterimol/B2: 3.98145  Sterimol/B3: 7.00788
  Sterimol/B4: 8.11916  Sterimol/L: 17.7914 
 
 Surface and Volume Properties
  Accessible surface: 701.472  Positive charged surface: 429.085  Negative charged surface: 272.387  Volume: 425.625
  Hydrophobic surface: 542.393  Hydrophilic surface: 159.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01898551
IBS-ZINC04817728