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CHEMBRIDGE-ZINC00998499

 MMsINC code: MMs00651320
Type: Neutral
Formula: C22H29BrN2O4
SMILES:   Brc1cc(ccc1OC)CN1CCN(CC1)Cc1ccc(OC)c(OC)c1OC
InChI:   InChI=1/C22H29BrN2O4/c1-26-19-7-5-16(13-18(19)23)14-24-9-11-25(12-10-24)15-17-6-8-20(27-2)22(29-4)21(17)28-3/h5-8,13H,9-12,14-15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.388 g/mol  logS: -4.36287  SlogP: 4.3341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971778  Sterimol/B1: 3.37984  Sterimol/B2: 3.99679  Sterimol/B3: 5.47167
  Sterimol/B4: 7.4092  Sterimol/L: 17.3271 
 
 Surface and Volume Properties
  Accessible surface: 734.227  Positive charged surface: 566.241  Negative charged surface: 167.986  Volume: 418.75
  Hydrophobic surface: 703.883  Hydrophilic surface: 30.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00651321
CHEMBRIDGE-ZINC00998499