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PUBCHEM-ZINC00240757

 MMsINC code: MMs02644661
Type: Neutral
Formula: C21H28N2O
SMILES:   O(C)c1ccc(CN2CCN(CC2)c2ccccc2C)c(C)c1C
InChI:   InChI=1/C21H28N2O/c1-16-7-5-6-8-20(16)23-13-11-22(12-14-23)15-19-9-10-21(24-4)18(3)17(19)2/h5-10H,11-15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -3.97216  SlogP: 4.20906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128782  Sterimol/B1: 2.2193  Sterimol/B2: 3.69843  Sterimol/B3: 4.65188
  Sterimol/B4: 6.28549  Sterimol/L: 17.0729 
 
 Surface and Volume Properties
  Accessible surface: 597.701  Positive charged surface: 441.977  Negative charged surface: 155.723  Volume: 349.25
  Hydrophobic surface: 577.44  Hydrophilic surface: 20.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02644662
PUBCHEM-ZINC00240757