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CHEMBRIDGE-ZINC01167894

 MMsINC code: MMs00678484
Type: Ionized
Formula: C23H26BrN2O4+
SMILES:   Brc1ccc(cc1)C1N(CCC[NH+](C)C)C(=O)C(O)=C1C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C23H25BrN2O4/c1-25(2)13-4-14-26-20(15-5-9-17(24)10-6-15)19(22(28)23(26)29)21(27)16-7-11-18(30-3)12-8-16/h5-12,20,28H,4,13-14H2,1-3H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.375 g/mol  logS: -5.07864  SlogP: 2.6661  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154079  Sterimol/B1: 4.32207  Sterimol/B2: 5.57849  Sterimol/B3: 6.15176
  Sterimol/B4: 6.2629  Sterimol/L: 17.1206 
 
 Surface and Volume Properties
  Accessible surface: 715.475  Positive charged surface: 476.753  Negative charged surface: 238.721  Volume: 425
  Hydrophobic surface: 539.474  Hydrophilic surface: 176.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00678480
CHEMBRIDGE-ZINC01167894