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CHEMDIV-ZINC04222999

 MMsINC code: MMs00932532
Type: Ionized
Formula: C18H23BrNO2+
SMILES:   Brc1cc(C[NH2+]C(CO)(C)C)c(OCc2ccccc2)cc1
InChI:   InChI=1/C18H22BrNO2/c1-18(2,13-21)20-11-15-10-16(19)8-9-17(15)22-12-14-6-4-3-5-7-14/h3-10,20-21H,11-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.291 g/mol  logS: -4.46154  SlogP: 3.3952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154525  Sterimol/B1: 2.30097  Sterimol/B2: 3.75143  Sterimol/B3: 4.97361
  Sterimol/B4: 6.71759  Sterimol/L: 15.366 
 
 Surface and Volume Properties
  Accessible surface: 567.198  Positive charged surface: 330.337  Negative charged surface: 236.861  Volume: 334.5
  Hydrophobic surface: 478.714  Hydrophilic surface: 88.484
 
 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:


MMs00932531
CHEMDIV-ZINC04222999