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CHEMBRIDGE-ZINC03461400

 MMsINC code: MMs00753322
Type: Ionized
Formula: C12H20BrN2O+
SMILES:   Brc1cc(C)c(OCCC[NH2+]CCN)cc1
InChI:   InChI=1/C12H19BrN2O/c1-10-9-11(13)3-4-12(10)16-8-2-6-15-7-5-14/h3-4,9,15H,2,5-8,14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.209 g/mol  logS: -2.3218  SlogP: 1.04852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179065  Sterimol/B1: 2.07646  Sterimol/B2: 2.37375  Sterimol/B3: 2.48672
  Sterimol/B4: 6.76848  Sterimol/L: 18.555 
 
 Surface and Volume Properties
  Accessible surface: 539.135  Positive charged surface: 358.364  Negative charged surface: 180.771  Volume: 261
  Hydrophobic surface: 433.322  Hydrophilic surface: 105.813
 
 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:


MMs00753321
CHEMBRIDGE-ZINC03461400