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CHEMBRIDGE-ZINC03460792

 MMsINC code: MMs00753183
Type: Ionized
Formula: C15H24BrN2O2+
SMILES:   Brc1cc(OCCOCC[NH+]2CCN(CC2)C)ccc1
InChI:   InChI=1/C15H23BrN2O2/c1-17-5-7-18(8-6-17)9-10-19-11-12-20-15-4-2-3-14(16)13-15/h2-4,13H,5-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.273 g/mol  logS: -2.58852  SlogP: 0.6748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167195  Sterimol/B1: 2.19054  Sterimol/B2: 3.92186  Sterimol/B3: 4.67951
  Sterimol/B4: 8.61604  Sterimol/L: 13.4985 
 
 Surface and Volume Properties
  Accessible surface: 595.018  Positive charged surface: 432.304  Negative charged surface: 162.714  Volume: 314.375
  Hydrophobic surface: 569.767  Hydrophilic surface: 25.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs00753182
CHEMBRIDGE-ZINC03460792