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PUBCHEM-ZINC01843578

 MMsINC code: MMs02822615
Type: Ionized
Formula: C18H23BrNO2+
SMILES:   Brc1cc(C[NH2+]C(Cc2ccccc2)(C)C)c(O)c(OC)c1
InChI:   InChI=1/C18H22BrNO2/c1-18(2,11-13-7-5-4-6-8-13)20-12-14-9-15(19)10-16(22-3)17(14)21/h4-10,20-21H,11-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.291 g/mol  logS: -4.3636  SlogP: 3.51437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590368  Sterimol/B1: 2.12624  Sterimol/B2: 4.90859  Sterimol/B3: 5.22474
  Sterimol/B4: 5.30244  Sterimol/L: 17.2658 
 
 Surface and Volume Properties
  Accessible surface: 602.821  Positive charged surface: 364.523  Negative charged surface: 238.298  Volume: 336
  Hydrophobic surface: 534.134  Hydrophilic surface: 68.687
 
 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:


MMs02822614
PUBCHEM-ZINC01843578