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CHEMBRIDGE-ZINC05014080

 MMsINC code: MMs00826756
Type: Ionized
Formula: C20H20Cl2NO2+
SMILES:   Clc1cc(Cl)ccc1COc1ccc2c(cccc2)c1C[NH2+]CCO
InChI:   InChI=1/C20H19Cl2NO2/c21-16-7-5-15(19(22)11-16)13-25-20-8-6-14-3-1-2-4-17(14)18(20)12-23-9-10-24/h1-8,11,23-24H,9-10,12-13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.291 g/mol  logS: -6.06319  SlogP: 4.3141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967596  Sterimol/B1: 4.05728  Sterimol/B2: 4.44499  Sterimol/B3: 4.69883
  Sterimol/B4: 5.71933  Sterimol/L: 17.4839 
 
 Surface and Volume Properties
  Accessible surface: 596.297  Positive charged surface: 333.614  Negative charged surface: 253.847  Volume: 354.25
  Hydrophobic surface: 548.735  Hydrophilic surface: 47.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00826755
CHEMBRIDGE-ZINC05014080