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FDA-ZINC00000095

 MMsINC code: MMs01724728
Type: Ionized
Formula: C17H21BrNO+
SMILES:   Brc1ccc(cc1)C(OCC[NH+](C)C)c1ccccc1
InChI:   InChI=1/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.265 g/mol  logS: -4.23287  SlogP: 2.7951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223127  Sterimol/B1: 2.6792  Sterimol/B2: 5.03851  Sterimol/B3: 5.35339
  Sterimol/B4: 7.53485  Sterimol/L: 12.7762 
 
 Surface and Volume Properties
  Accessible surface: 574.088  Positive charged surface: 358.221  Negative charged surface: 215.867  Volume: 313.75
  Hydrophobic surface: 526.28  Hydrophilic surface: 47.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01724727
FDA-ZINC00000095