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ASINEX-ZINC00725891

 MMsINC code: MMs00154066
Type: Neutral
Formula: C19H21Cl3N2O2
SMILES:   ClC(Cl)(Cl)C(NC(=O)c1c2c(ccc1)cccc2)N1CC(OC(C1)C)C
InChI:   InChI=1/C19H21Cl3N2O2/c1-12-10-24(11-13(2)26-12)18(19(20,21)22)23-17(25)16-9-5-7-14-6-3-4-8-15(14)16/h3-9,12-13,18H,10-11H2,1-2H3,(H,23,25)/t12-,13+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.748 g/mol  logS: -6.54117  SlogP: 4.795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198518  Sterimol/B1: 2.11721  Sterimol/B2: 3.33022  Sterimol/B3: 6.90714
  Sterimol/B4: 8.08462  Sterimol/L: 14.6288 
 
 Surface and Volume Properties
  Accessible surface: 629.552  Positive charged surface: 293.326  Negative charged surface: 324.589  Volume: 363.5
  Hydrophobic surface: 418.354  Hydrophilic surface: 211.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules: no related molecules available.