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PUBCHEM-ZINC00624485

 MMsINC code: MMs02714916
Type: Neutral
Formula: C25H22BrNO3
SMILES:   Brc1ccc(cc1)C(C(CC(=O)c1ccc(OC)cc1)c1ccc(OC)cc1)C#N
InChI:   InChI=1/C25H22BrNO3/c1-29-21-11-5-17(6-12-21)23(24(16-27)18-3-9-20(26)10-4-18)15-25(28)19-7-13-22(30-2)14-8-19/h3-14,23-24H,15H2,1-2H3/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.359 g/mol  logS: -6.54809  SlogP: 6.13028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165116  Sterimol/B1: 2.37461  Sterimol/B2: 2.82023  Sterimol/B3: 5.29584
  Sterimol/B4: 13.8507  Sterimol/L: 15.6098 
 
 Surface and Volume Properties
  Accessible surface: 727.719  Positive charged surface: 403.499  Negative charged surface: 324.22  Volume: 412.125
  Hydrophobic surface: 632.891  Hydrophilic surface: 94.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.