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CHEMBRIDGE-ZINC04990093

 MMsINC code: MMs00822365
Type: Ionized
Formula: C19H25ClN2O+2
SMILES:   Clc1ccc(Oc2cc(ccc2)C[NH+]2CC[NH+](CC2)CC)cc1
InChI:   InChI=1/C19H23ClN2O/c1-2-21-10-12-22(13-11-21)15-16-4-3-5-19(14-16)23-18-8-6-17(20)7-9-18/h3-9,14H,2,10-13,15H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.875 g/mol  logS: -4.09849  SlogP: 1.702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852057  Sterimol/B1: 3.0165  Sterimol/B2: 3.59856  Sterimol/B3: 5.00095
  Sterimol/B4: 5.75287  Sterimol/L: 19.724 
 
 Surface and Volume Properties
  Accessible surface: 618.427  Positive charged surface: 411.658  Negative charged surface: 206.769  Volume: 339.5
  Hydrophobic surface: 553.094  Hydrophilic surface: 65.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs00822364
CHEMBRIDGE-ZINC04990093