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CHEMBRIDGE-ZINC04978780

 MMsINC code: MMs00817456
Type: Ionized
Formula: C13H20BrN2O+
SMILES:   Brc1cc(OCCC[NH+]2CCNCC2)ccc1
InChI:   InChI=1/C13H19BrN2O/c14-12-3-1-4-13(11-12)17-10-2-7-16-8-5-15-6-9-16/h1,3-4,11,15H,2,5-10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.22 g/mol  logS: -2.5167  SlogP: 0.7061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351548  Sterimol/B1: 2.64467  Sterimol/B2: 2.91244  Sterimol/B3: 3.55369
  Sterimol/B4: 6.16239  Sterimol/L: 16.3344 
 
 Surface and Volume Properties
  Accessible surface: 532.869  Positive charged surface: 357.089  Negative charged surface: 175.78  Volume: 271
  Hydrophobic surface: 474.946  Hydrophilic surface: 57.923
 
 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:


MMs00817455
CHEMBRIDGE-ZINC04978780