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CHEMBRIDGE-ZINC02178082

 MMsINC code: MMs00703498
Type: Ionized
Formula: C18H23BrNO2+
SMILES:   Brc1cc(C[NH2+]CCCCO)c(OCc2ccccc2)cc1
InChI:   InChI=1/C18H22BrNO2/c19-17-8-9-18(22-14-15-6-2-1-3-7-15)16(12-17)13-20-10-4-5-11-21/h1-3,6-9,12,20-21H,4-5,10-11,13-14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.291 g/mol  logS: -4.21066  SlogP: 3.3968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895681  Sterimol/B1: 2.097  Sterimol/B2: 3.62269  Sterimol/B3: 3.77038
  Sterimol/B4: 7.52223  Sterimol/L: 16.6094 
 
 Surface and Volume Properties
  Accessible surface: 590.983  Positive charged surface: 365.235  Negative charged surface: 225.748  Volume: 335.875
  Hydrophobic surface: 512.609  Hydrophilic surface: 78.374
 
 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:


MMs00703497
CHEMBRIDGE-ZINC02178082