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PUBCHEM-ZINC03736608

 MMsINC code: MMs03064050
Type: Ionized
Formula: C20H22BrN2O+
SMILES:   Brc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccc(OC)c(C)c1C
InChI:   InChI=1/C20H21BrN2O/c1-11-12(2)18(24-3)7-5-14(11)19-20-15(8-9-22-19)16-10-13(21)4-6-17(16)23-20/h4-7,10,19,22-23H,8-9H2,1-3H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.313 g/mol  logS: -5.27074  SlogP: 3.86021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146678  Sterimol/B1: 2.41967  Sterimol/B2: 3.11816  Sterimol/B3: 5.671
  Sterimol/B4: 7.02257  Sterimol/L: 16.6262 
 
 Surface and Volume Properties
  Accessible surface: 603.936  Positive charged surface: 384.345  Negative charged surface: 214.301  Volume: 350.125
  Hydrophobic surface: 553.45  Hydrophilic surface: 50.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03064049
PUBCHEM-ZINC03736608