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PUBCHEM-ZINC03741411

 MMsINC code: MMs03066903
Type: Ionized
Formula: C19H20BrN2O2+
SMILES:   Brc1c2[nH]c(-c3cc4OCOc4cc3)c(c2ccc1)CCCC[NH3+]
InChI:   InChI=1/C19H19BrN2O2/c20-15-6-3-5-14-13(4-1-2-9-21)18(22-19(14)15)12-7-8-16-17(10-12)24-11-23-16/h3,5-8,10,22H,1-2,4,9,11,21H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.285 g/mol  logS: -5.22099  SlogP: 3.89067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117755  Sterimol/B1: 2.99625  Sterimol/B2: 4.47027  Sterimol/B3: 6.03437
  Sterimol/B4: 6.86142  Sterimol/L: 15.1096 
 
 Surface and Volume Properties
  Accessible surface: 612.45  Positive charged surface: 385.469  Negative charged surface: 222.133  Volume: 335.625
  Hydrophobic surface: 467.479  Hydrophilic surface: 144.971
 
 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:


MMs03066902
PUBCHEM-ZINC03741411