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ASINEX-ZINC04861730

 MMsINC code: MMs00388342
Type: Neutral
Formula: C20H22ClN3O
SMILES:   Clc1cc2nc([nH]c2cc1)C1CCN(CC1)Cc1ccc(OC)cc1
InChI:   InChI=1/C20H22ClN3O/c1-25-17-5-2-14(3-6-17)13-24-10-8-15(9-11-24)20-22-18-7-4-16(21)12-19(18)23-20/h2-7,12,15H,8-11,13H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.869 g/mol  logS: -4.54883  SlogP: 4.8709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559412  Sterimol/B1: 2.20948  Sterimol/B2: 3.34243  Sterimol/B3: 4.31891
  Sterimol/B4: 7.35634  Sterimol/L: 20.0233 
 
 Surface and Volume Properties
  Accessible surface: 627.003  Positive charged surface: 404.017  Negative charged surface: 222.985  Volume: 342
  Hydrophobic surface: 571.56  Hydrophilic surface: 55.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00388343
ASINEX-ZINC04861730