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PUBCHEM-ZINC03741424

 MMsINC code: MMs03066909
Type: Ionized
Formula: C20H24BrN2O+
SMILES:   Brc1c2[nH]c(-c3cccc(C)c3OC)c(c2ccc1)CCCC[NH3+]
InChI:   InChI=1/C20H23BrN2O/c1-13-7-5-10-16(20(13)24-2)18-14(8-3-4-12-22)15-9-6-11-17(21)19(15)23-18/h5-7,9-11,23H,3-4,8,12,22H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.329 g/mol  logS: -5.47674  SlogP: 4.47899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909535  Sterimol/B1: 3.4082  Sterimol/B2: 3.72584  Sterimol/B3: 3.93491
  Sterimol/B4: 9.8181  Sterimol/L: 14.9066 
 
 Surface and Volume Properties
  Accessible surface: 628.535  Positive charged surface: 405.669  Negative charged surface: 218.391  Volume: 359.125
  Hydrophobic surface: 533.544  Hydrophilic surface: 94.991
 
 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:


MMs03066908
PUBCHEM-ZINC03741424