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CHEMBRIDGE-ZINC00998499

 MMsINC code: MMs00651321
Type: Ionized
Formula: C22H31BrN2O4+2
SMILES:   Brc1cc(ccc1OC)C[NH+]1CC[NH+](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/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.404 g/mol  logS: -4.31409  SlogP: 1.4999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110657  Sterimol/B1: 3.26932  Sterimol/B2: 3.7686  Sterimol/B3: 5.80506
  Sterimol/B4: 7.3921  Sterimol/L: 19.833 
 
 Surface and Volume Properties
  Accessible surface: 734.603  Positive charged surface: 571.699  Negative charged surface: 162.904  Volume: 429.25
  Hydrophobic surface: 686.724  Hydrophilic surface: 47.879
 
 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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Parent related molecule:


MMs00651320
CHEMBRIDGE-ZINC00998499