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CHEMBRIDGE-ZINC05022542

 MMsINC code: MMs00828094
Type: Ionized
Formula: C18H20BrN2O2+
SMILES:   Brc1cc(NC(=O)c2ccc(cc2)C[NH+]2CCOCC2)ccc1
InChI:   InChI=1/C18H19BrN2O2/c19-16-2-1-3-17(12-16)20-18(22)15-6-4-14(5-7-15)13-21-8-10-23-11-9-21/h1-7,12H,8-11,13H2,(H,20,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.274 g/mol  logS: -4.5838  SlogP: 2.3829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479549  Sterimol/B1: 2.81341  Sterimol/B2: 3.4566  Sterimol/B3: 4.56486
  Sterimol/B4: 6.19058  Sterimol/L: 18.5498 
 
 Surface and Volume Properties
  Accessible surface: 606.759  Positive charged surface: 363.208  Negative charged surface: 243.551  Volume: 329.5
  Hydrophobic surface: 532.334  Hydrophilic surface: 74.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00828093
CHEMBRIDGE-ZINC05022542