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PUBCHEM-ZINC06247743

 MMsINC code: MMs03637420
Type: Ionized
Formula: C18H20BrClN3O+
SMILES:   Brc1cc(Cl)cc2c1[nH]c(-c1cccnc1OC)c2CCCC[NH3+]
InChI:   InChI=1/C18H19BrClN3O/c1-24-18-13(6-4-8-22-18)16-12(5-2-3-7-21)14-9-11(20)10-15(19)17(14)23-16/h4,6,8-10,23H,2-3,5,7,21H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.735 g/mol  logS: -5.10368  SlogP: 4.21897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245262  Sterimol/B1: 2.46471  Sterimol/B2: 3.42175  Sterimol/B3: 7.34734
  Sterimol/B4: 10.5325  Sterimol/L: 15.0993 
 
 Surface and Volume Properties
  Accessible surface: 643.252  Positive charged surface: 404.655  Negative charged surface: 234.319  Volume: 350.125
  Hydrophobic surface: 534.657  Hydrophilic surface: 108.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03637419
PUBCHEM-ZINC06247743