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PUBCHEM-ZINC03723980

 MMsINC code: MMs03057337
Type: Ionized
Formula: C19H23BrClN2O+
SMILES:   Brc1cc(C([NH+]2CCNCC2)c2cc(Cl)ccc2)c(OCC)cc1
InChI:   InChI=1/C19H22BrClN2O/c1-2-24-18-7-6-15(20)13-17(18)19(23-10-8-22-9-11-23)14-4-3-5-16(21)12-14/h3-7,12-13,19,22H,2,8-11H2,1H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.763 g/mol  logS: -5.11789  SlogP: 3.1742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.471194  Sterimol/B1: 2.15998  Sterimol/B2: 4.85397  Sterimol/B3: 7.22977
  Sterimol/B4: 9.6751  Sterimol/L: 12.4024 
 
 Surface and Volume Properties
  Accessible surface: 625.165  Positive charged surface: 355.574  Negative charged surface: 269.591  Volume: 363.125
  Hydrophobic surface: 562.491  Hydrophilic surface: 62.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03057336
PUBCHEM-ZINC03723980