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PUBCHEM-ZINC00237322

 MMsINC code: MMs02643576
Type: Neutral
Formula: C20H26N2O2
SMILES:   O(CC)c1ccc(cc1)CN1CCN(CC1)c1ccc(OC)cc1
InChI:   InChI=1/C20H26N2O2/c1-3-24-20-8-4-17(5-9-20)16-21-12-14-22(15-13-21)18-6-10-19(23-2)11-7-18/h4-11H,3,12-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.44 g/mol  logS: -3.55489  SlogP: 3.6825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701078  Sterimol/B1: 2.30891  Sterimol/B2: 3.33468  Sterimol/B3: 4.267
  Sterimol/B4: 7.23406  Sterimol/L: 20.0481 
 
 Surface and Volume Properties
  Accessible surface: 622.828  Positive charged surface: 467.13  Negative charged surface: 155.698  Volume: 340.5
  Hydrophobic surface: 563.275  Hydrophilic surface: 59.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02643577
PUBCHEM-ZINC00237322