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PUBCHEM-ZINC03739626

 MMsINC code: MMs03065904
Type: Ionized
Formula: C20H24BrN2O+
SMILES:   Brc1cc(-c2[nH]c3c(cc(cc3)C)c2CCCC[NH3+])c(OC)cc1
InChI:   InChI=1/C20H23BrN2O/c1-13-6-8-18-16(11-13)15(5-3-4-10-22)20(23-18)17-12-14(21)7-9-19(17)24-2/h6-9,11-12,23H,3-5,10,22H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.329 g/mol  logS: -5.79019  SlogP: 4.47899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212755  Sterimol/B1: 4.63455  Sterimol/B2: 5.88299  Sterimol/B3: 6.38685
  Sterimol/B4: 6.69403  Sterimol/L: 14.4316 
 
 Surface and Volume Properties
  Accessible surface: 655.576  Positive charged surface: 434.711  Negative charged surface: 216.695  Volume: 359.375
  Hydrophobic surface: 552.194  Hydrophilic surface: 103.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03065903
PUBCHEM-ZINC03739626