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FDA-ZINC00113404

MMsINC code: MMs01725101

Type: Tautomer
Formula: C16H19ClN2
SMILES:   Clc1ccc(cc1)C(CCN(C)C)c1ncccc1
InChI:   InChI=1/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.9457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.795 g/mol  logS: -2.7911  SlogP: 3.8186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184376  Sterimol/B1: 3.68939  Sterimol/B2: 4.02693  Sterimol/B3: 4.16038
  Sterimol/B4: 7.7293  Sterimol/L: 13.1629 
 
 Surface and Volume Properties
  Accessible surface: 527.262  Positive charged surface: 349.887  Negative charged surface: 177.375  Volume: 278.75
  Hydrophobic surface: 513.344  Hydrophilic surface: 13.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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MMs01725100
FDA-ZINC00113404