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NIH-ZINC00277465

 MMsINC code: MMs02521005
Type: Neutral
Formula: C20H26N2O3
SMILES:   O(CC)c1ccccc1N1CCN(CC1)Cc1cccc(OC)c1O
InChI:   InChI=1/C20H26N2O3/c1-3-25-18-9-5-4-8-17(18)22-13-11-21(12-14-22)15-16-7-6-10-19(24-2)20(16)23/h4-10,23H,3,11-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.439 g/mol  logS: -3.19294  SlogP: 3.3881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874116  Sterimol/B1: 1.969  Sterimol/B2: 3.35223  Sterimol/B3: 4.95188
  Sterimol/B4: 8.60478  Sterimol/L: 17.3293 
 
 Surface and Volume Properties
  Accessible surface: 634.211  Positive charged surface: 484.362  Negative charged surface: 149.849  Volume: 346.75
  Hydrophobic surface: 544.403  Hydrophilic surface: 89.808
 
 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


MMs02521006
NIH-ZINC00277465