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CHEMBRIDGE-ZINC04872864

 MMsINC code: MMs00808168
Type: Ionized
Formula: C18H23BrN3O2+
SMILES:   Brc1ccc(OCC(O)C[NH+]2CCN(CC2)c2ncccc2)cc1
InChI:   InChI=1/C18H22BrN3O2/c19-15-4-6-17(7-5-15)24-14-16(23)13-21-9-11-22(12-10-21)18-3-1-2-8-20-18/h1-8,16,23H,9-14H2/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.305 g/mol  logS: -3.12032  SlogP: 0.9889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343455  Sterimol/B1: 3.3052  Sterimol/B2: 3.37062  Sterimol/B3: 3.37123
  Sterimol/B4: 4.26114  Sterimol/L: 22.0895 
 
 Surface and Volume Properties
  Accessible surface: 646.09  Positive charged surface: 420.067  Negative charged surface: 226.023  Volume: 350.75
  Hydrophobic surface: 569.602  Hydrophilic surface: 76.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00808167
CHEMBRIDGE-ZINC04872864