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PUBCHEM-ZINC06407825

 MMsINC code: MMs03711396
Type: Ionized
Formula: C22H29Cl2N2O2+
SMILES:   Clc1cc(Cl)ccc1CCN(Cc1ccccc1OC)C(=O)CCCCC[NH3+]
InChI:   InChI=1/C22H28Cl2N2O2/c1-28-21-8-5-4-7-18(21)16-26(22(27)9-3-2-6-13-25)14-12-17-10-11-19(23)15-20(17)24/h4-5,7-8,10-11,15H,2-3,6,9,12-14,16,25H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.392 g/mol  logS: -4.92755  SlogP: 4.64197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716313  Sterimol/B1: 2.2645  Sterimol/B2: 3.73445  Sterimol/B3: 5.70674
  Sterimol/B4: 9.24603  Sterimol/L: 20.2659 
 
 Surface and Volume Properties
  Accessible surface: 725.885  Positive charged surface: 466.914  Negative charged surface: 258.971  Volume: 416.5
  Hydrophobic surface: 619.604  Hydrophilic surface: 106.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Parent related molecule:


MMs03711395
PUBCHEM-ZINC06407825