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ASINEX-ZINC04942978

 MMsINC code: MMs00407448
Type: Neutral
Formula: C22H24N2O2
SMILES:   O(CCc1ccccc1)c1ccc(cc1OC)CNCc1ncccc1
InChI:   InChI=1/C22H24N2O2/c1-25-22-15-19(16-23-17-20-9-5-6-13-24-20)10-11-21(22)26-14-12-18-7-3-2-4-8-18/h2-11,13,15,23H,12,14,16-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -3.71819  SlogP: 4.53427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668024  Sterimol/B1: 2.30666  Sterimol/B2: 2.79115  Sterimol/B3: 5.23298
  Sterimol/B4: 9.77633  Sterimol/L: 19.1131 
 
 Surface and Volume Properties
  Accessible surface: 691.1  Positive charged surface: 480.307  Negative charged surface: 210.793  Volume: 360.125
  Hydrophobic surface: 641.614  Hydrophilic surface: 49.486
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00407449
ASINEX-ZINC04942978