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PUBCHEM-ZINC02905030

 MMsINC code: MMs02956969
Type: Ionized
Formula: C23H23Br2N2O+
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)C[NH2+]CCc1ccccc1
InChI:   InChI=1/C23H22Br2N2O/c24-17-6-8-22-20(12-17)21-13-18(25)7-9-23(21)27(22)15-19(28)14-26-11-10-16-4-2-1-3-5-16/h1-9,12-13,19,26,28H,10-11,14-15H2/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.258 g/mol  logS: -6.96563  SlogP: 4.75287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297087  Sterimol/B1: 3.17144  Sterimol/B2: 3.54726  Sterimol/B3: 6.4154
  Sterimol/B4: 6.54632  Sterimol/L: 20.0889 
 
 Surface and Volume Properties
  Accessible surface: 726.508  Positive charged surface: 343.296  Negative charged surface: 372.515  Volume: 419.25
  Hydrophobic surface: 676.926  Hydrophilic surface: 49.582
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02956968
PUBCHEM-ZINC02905030