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PUBCHEM-ZINC06187844

 MMsINC code: MMs03589023
Type: Neutral
Formula: C25H26N3O3+
SMILES:   O1CC[N+](CC1)=C1Nc2cc(ccc2C=C1\C=C(\C#N)/c1cc(OC)c(OC)cc1)C
InChI:   InChI=1/C25H25N3O3/c1-17-4-5-19-13-20(25(27-22(19)12-17)28-8-10-31-11-9-28)14-21(16-26)18-6-7-23(29-2)24(15-18)30-3/h4-7,12-15H,8-11H2,1-3H3/p+1/b21-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.501 g/mol  logS: -5.71601  SlogP: 3.8695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269813  Sterimol/B1: 2.08682  Sterimol/B2: 3.98671  Sterimol/B3: 5.4843
  Sterimol/B4: 12.7357  Sterimol/L: 15.381 
 
 Surface and Volume Properties
  Accessible surface: 690.565  Positive charged surface: 507.913  Negative charged surface: 182.652  Volume: 413.5
  Hydrophobic surface: 561.748  Hydrophilic surface: 128.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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: 1
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Ions/Tautomers related molecules: no related molecules available.