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PUBCHEM-ZINC03725557

 MMsINC code: MMs03057875
Type: Ionized
Formula: C19H24BrN2O+
SMILES:   Brc1ccccc1C([NH+]1CCNCC1)c1ccc(OCC)cc1
InChI:   InChI=1/C19H23BrN2O/c1-2-23-16-9-7-15(8-10-16)19(22-13-11-21-12-14-22)17-5-3-4-6-18(17)20/h3-10,19,21H,2,11-14H2,1H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.318 g/mol  logS: -4.3836  SlogP: 2.5208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139615  Sterimol/B1: 3.7894  Sterimol/B2: 5.5149  Sterimol/B3: 5.57745
  Sterimol/B4: 6.97912  Sterimol/L: 15.5413 
 
 Surface and Volume Properties
  Accessible surface: 605.101  Positive charged surface: 402.782  Negative charged surface: 202.319  Volume: 348.625
  Hydrophobic surface: 538.146  Hydrophilic surface: 66.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03057874
PUBCHEM-ZINC03725557