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ASINEX-ZINC04413638

 MMsINC code: MMs00334422
Type: Neutral
Formula: C22H24N2O2
SMILES:   O(Cc1ccccc1C)c1ccc(cc1OC)CNCc1ncccc1
InChI:   InChI=1/C22H24N2O2/c1-17-7-3-4-8-19(17)16-26-21-11-10-18(13-22(21)25-2)14-23-15-20-9-5-6-12-24-20/h3-13,23H,14-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -4.13064  SlogP: 5.06662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665454  Sterimol/B1: 2.22316  Sterimol/B2: 3.86693  Sterimol/B3: 4.68349
  Sterimol/B4: 8.93617  Sterimol/L: 19.2986 
 
 Surface and Volume Properties
  Accessible surface: 675.516  Positive charged surface: 462.907  Negative charged surface: 212.609  Volume: 360.75
  Hydrophobic surface: 629.877  Hydrophilic surface: 45.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00334423
ASINEX-ZINC04413638