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CHEMDIV-ZINC02944559

 MMsINC code: MMs00896234
Type: Ionized
Formula: C18H20BrN2O2+
SMILES:   Brc1cc(C[NH+]2CC3CC(CN4C3=CC=CC4=O)C2)c(O)cc1
InChI:   InChI=1/C18H19BrN2O2/c19-15-4-5-17(22)14(7-15)11-20-8-12-6-13(10-20)16-2-1-3-18(23)21(16)9-12/h1-5,7,12-13,22H,6,8-11H2/p+1/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=43.2001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.274 g/mol  logS: -3.58525  SlogP: 1.738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303632  Sterimol/B1: 2.79158  Sterimol/B2: 2.96177  Sterimol/B3: 5.89418
  Sterimol/B4: 7.67044  Sterimol/L: 12.0016 
 
 Surface and Volume Properties
  Accessible surface: 538.939  Positive charged surface: 320.866  Negative charged surface: 218.073  Volume: 320.25
  Hydrophobic surface: 453.27  Hydrophilic surface: 85.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00896233
CHEMDIV-ZINC02944559