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ENAMINE-ZINC02670462

 MMsINC code: MMs01285028
Type: Neutral
Formula: C24H26N2O5
SMILES:   O(CCCC)c1ccc(cc1OC)\C=C(/C(=O)Nc1ccccc1C(OCC)=O)\C#N
InChI:   InChI=1/C24H26N2O5/c1-4-6-13-31-21-12-11-17(15-22(21)29-3)14-18(16-25)23(27)26-20-10-8-7-9-19(20)24(28)30-5-2/h7-12,14-15H,4-6,13H2,1-3H3,(H,26,27)/b18-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -6.10155  SlogP: 4.59648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087511  Sterimol/B1: 2.53349  Sterimol/B2: 3.25441  Sterimol/B3: 5.7451
  Sterimol/B4: 10.4397  Sterimol/L: 19.0197 
 
 Surface and Volume Properties
  Accessible surface: 770.204  Positive charged surface: 537.623  Negative charged surface: 232.581  Volume: 412.625
  Hydrophobic surface: 604.152  Hydrophilic surface: 166.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.