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PUBCHEM-ZINC01843578

 MMsINC code: MMs02822614
Type: Neutral
Formula: C18H22BrNO2
SMILES:   Brc1cc(CNC(Cc2ccccc2)(C)C)c(O)c(OC)c1
InChI:   InChI=1/C18H22BrNO2/c1-18(2,11-13-7-5-4-6-8-13)20-12-14-9-15(19)10-16(22-3)17(14)21/h4-10,20-21H,11-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.283 g/mol  logS: -4.38799  SlogP: 4.54057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487074  Sterimol/B1: 2.37986  Sterimol/B2: 2.9726  Sterimol/B3: 4.47437
  Sterimol/B4: 6.72861  Sterimol/L: 17.3611 
 
 Surface and Volume Properties
  Accessible surface: 588.788  Positive charged surface: 340.915  Negative charged surface: 247.873  Volume: 327.25
  Hydrophobic surface: 497.799  Hydrophilic surface: 90.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs02822615
PUBCHEM-ZINC01843578