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PUBCHEM-ZINC03738123

 MMsINC code: MMs03065158
Type: Ionized
Formula: C22H26ClN2O+
SMILES:   Clc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccc(OCCCCC)cc1
InChI:   InChI=1/C22H25ClN2O/c1-2-3-4-13-26-17-8-5-15(6-9-17)21-22-18(11-12-24-21)19-14-16(23)7-10-20(19)25-22/h5-10,14,21,24-25H,2-4,11-13H2,1H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.916 g/mol  logS: -5.83967  SlogP: 4.69467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541936  Sterimol/B1: 2.86648  Sterimol/B2: 4.81333  Sterimol/B3: 4.96357
  Sterimol/B4: 6.32621  Sterimol/L: 20.5903 
 
 Surface and Volume Properties
  Accessible surface: 680.629  Positive charged surface: 456.85  Negative charged surface: 218.741  Volume: 373
  Hydrophobic surface: 598.415  Hydrophilic surface: 82.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03065157
PUBCHEM-ZINC03738123