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ASINEX-ZINC00300688

 MMsINC code: MMs00113806
Type: Neutral
Formula: C20H26N2O2
SMILES:   O(C)c1cc(ccc1)CN1CCN(CC1)Cc1cc(OC)ccc1
InChI:   InChI=1/C20H26N2O2/c1-23-19-7-3-5-17(13-19)15-21-9-11-22(12-10-21)16-18-6-4-8-20(14-18)24-2/h3-8,13-14H,9-12,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.44 g/mol  logS: -3.17172  SlogP: 3.5544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683813  Sterimol/B1: 2.41683  Sterimol/B2: 3.0173  Sterimol/B3: 3.97901
  Sterimol/B4: 9.21601  Sterimol/L: 15.2284 
 
 Surface and Volume Properties
  Accessible surface: 621.489  Positive charged surface: 487.292  Negative charged surface: 134.197  Volume: 341.125
  Hydrophobic surface: 587.092  Hydrophilic surface: 34.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00113807
ASINEX-ZINC00300688