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CHEMBRIDGE-ZINC00752414

 MMsINC code: MMs00642994
Type: Ionized
Formula: C18H28BrN2O2+
SMILES:   Brc1cc(C[NH+]2CC(CCC2)C(=O)N(CC)CC)c(OC)cc1
InChI:   InChI=1/C18H27BrN2O2/c1-4-21(5-2)18(22)14-7-6-10-20(12-14)13-15-11-16(19)8-9-17(15)23-3/h8-9,11,14H,4-7,10,12-13H2,1-3H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.338 g/mol  logS: -3.40257  SlogP: 2.3874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858326  Sterimol/B1: 3.1191  Sterimol/B2: 3.49592  Sterimol/B3: 4.57259
  Sterimol/B4: 6.03814  Sterimol/L: 17.9722 
 
 Surface and Volume Properties
  Accessible surface: 621.995  Positive charged surface: 415.315  Negative charged surface: 206.68  Volume: 357.875
  Hydrophobic surface: 547.401  Hydrophilic surface: 74.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00642993
CHEMBRIDGE-ZINC00752414