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ASINEX-ZINC04488553

 MMsINC code: MMs00342299
Type: Ionized
Formula: C13H19Cl2N2O+
SMILES:   Clc1cc(ccc1Cl)C[NH2+]CCN1CCOCC1
InChI:   InChI=1/C13H18Cl2N2O/c14-12-2-1-11(9-13(12)15)10-16-3-4-17-5-7-18-8-6-17/h1-2,9,16H,3-8,10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.214 g/mol  logS: -2.75894  SlogP: 1.6554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618686  Sterimol/B1: 2.46854  Sterimol/B2: 2.95016  Sterimol/B3: 4.01383
  Sterimol/B4: 5.60815  Sterimol/L: 16.9103 
 
 Surface and Volume Properties
  Accessible surface: 533.276  Positive charged surface: 347.084  Negative charged surface: 186.191  Volume: 269.5
  Hydrophobic surface: 485.454  Hydrophilic surface: 47.822
 
 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: 1
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Parent related molecule:


MMs00342298
ASINEX-ZINC04488553