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CHEMBRIDGE-ZINC00752293

 MMsINC code: MMs00642844
Type: Ionized
Formula: C15H17BrClN2O+
SMILES:   Brc1oc(cc1)C[NH+]1CCN(CC1)c1ccc(Cl)cc1
InChI:   InChI=1/C15H16BrClN2O/c16-15-6-5-14(20-15)11-18-7-9-19(10-8-18)13-3-1-12(17)2-4-13/h1-6H,7-11H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.671 g/mol  logS: -4.99004  SlogP: 2.867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845557  Sterimol/B1: 2.7355  Sterimol/B2: 3.19452  Sterimol/B3: 5.41557
  Sterimol/B4: 5.72044  Sterimol/L: 17.3056 
 
 Surface and Volume Properties
  Accessible surface: 561.482  Positive charged surface: 287.677  Negative charged surface: 273.805  Volume: 300.875
  Hydrophobic surface: 526.466  Hydrophilic surface: 35.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00642843
CHEMBRIDGE-ZINC00752293