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PUBCHEM-ZINC05792879

 MMsINC code: MMs03388177
Type: Neutral
Formula: C26H27N3O2
SMILES:   O(CCCC)c1cc(ccc1OC)C1N2C(C=Cc3c2cccc3)C(C#N)(C#N)C1C
InChI:   InChI=1/C26H27N3O2/c1-4-5-14-31-23-15-20(10-12-22(23)30-3)25-18(2)26(16-27,17-28)24-13-11-19-8-6-7-9-21(19)29(24)25/h6-13,15,18,24-25H,4-5,14H2,1-3H3/t18-,24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -5.79153  SlogP: 5.59597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242606  Sterimol/B1: 4.03376  Sterimol/B2: 5.46827  Sterimol/B3: 6.18714
  Sterimol/B4: 7.90904  Sterimol/L: 16.5937 
 
 Surface and Volume Properties
  Accessible surface: 700.235  Positive charged surface: 450.158  Negative charged surface: 250.077  Volume: 416.875
  Hydrophobic surface: 533.737  Hydrophilic surface: 166.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.