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ENAMINE-ZINC02566284

 MMsINC code: MMs01251921
Type: Neutral
Formula: C28H24N2O
SMILES:   O=C(NC(C(\N=C\c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H24N2O/c31-28(25-19-11-4-12-20-25)30-27(24-17-9-3-10-18-24)26(23-15-7-2-8-16-23)29-21-22-13-5-1-6-14-22/h1-21,26-27H,(H,30,31)/b29-21+/t26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.513 g/mol  logS: -6.96203  SlogP: 6.2091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221795  Sterimol/B1: 4.08402  Sterimol/B2: 4.10171  Sterimol/B3: 7.12888
  Sterimol/B4: 7.18075  Sterimol/L: 18.7205 
 
 Surface and Volume Properties
  Accessible surface: 698.68  Positive charged surface: 391.366  Negative charged surface: 307.315  Volume: 416.625
  Hydrophobic surface: 658.71  Hydrophilic surface: 39.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01251922
ENAMINE-ZINC02566284