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IFLAB-ZINC00085128

 MMsINC code: MMs01973459
Type: Ionized
Formula: C17H22BrN2O+
SMILES:   Brc1cc2c(nc(C)c(C[NH+]3CCC(CC3)C)c2O)cc1
InChI:   InChI=1/C17H21BrN2O/c1-11-5-7-20(8-6-11)10-15-12(2)19-16-4-3-13(18)9-14(16)17(15)21/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.28 g/mol  logS: -4.13168  SlogP: 3.09252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106441  Sterimol/B1: 2.11225  Sterimol/B2: 3.29561  Sterimol/B3: 4.17592
  Sterimol/B4: 8.3426  Sterimol/L: 16.04 
 
 Surface and Volume Properties
  Accessible surface: 556.297  Positive charged surface: 343.093  Negative charged surface: 208.055  Volume: 312.875
  Hydrophobic surface: 476.769  Hydrophilic surface: 79.528
 
 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:


MMs01973458
IFLAB-ZINC00085128