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CHEMBRIDGE-ZINC04777598

 MMsINC code: MMs00786599
Type: Ionized
Formula: C18H20BrN2O2+
SMILES:   Brc1cc(C[NH+]2CCN(CC2)C(=O)c2ccccc2)c(O)cc1
InChI:   InChI=1/C18H19BrN2O2/c19-16-6-7-17(22)15(12-16)13-20-8-10-21(11-9-20)18(23)14-4-2-1-3-5-14/h1-7,12,22H,8-11,13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.274 g/mol  logS: -3.9437  SlogP: 1.962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109973  Sterimol/B1: 2.70484  Sterimol/B2: 3.97396  Sterimol/B3: 4.44998
  Sterimol/B4: 6.86429  Sterimol/L: 16.2315 
 
 Surface and Volume Properties
  Accessible surface: 600.422  Positive charged surface: 345.288  Negative charged surface: 255.134  Volume: 330.625
  Hydrophobic surface: 512.313  Hydrophilic surface: 88.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00786598
CHEMBRIDGE-ZINC04777598