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PUBCHEM-ZINC03737727

 MMsINC code: MMs03064820
Type: Ionized
Formula: C20H22BrN2O+
SMILES:   Brc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc(cc(C)c1OC)C
InChI:   InChI=1/C20H21BrN2O/c1-11-8-12(2)20(24-3)16(9-11)18-19-14(6-7-22-18)15-10-13(21)4-5-17(15)23-19/h4-5,8-10,18,22-23H,6-7H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9222 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: 0.224657  Sterimol/B1: 2.3202  Sterimol/B2: 2.4115  Sterimol/B3: 6.71937
  Sterimol/B4: 7.65626  Sterimol/L: 16.315 
 
 Surface and Volume Properties
  Accessible surface: 610.275  Positive charged surface: 374.205  Negative charged surface: 230.383  Volume: 349.75
  Hydrophobic surface: 556.596  Hydrophilic surface: 53.679
 
 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:


MMs03064819
PUBCHEM-ZINC03737727