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PUBCHEM-ZINC04676949

 MMsINC code: MMs03153251
Type: Neutral
Formula: C17H22N2O
SMILES:   O(CC)c1ccccc1CN(Cc1ccncc1)CC
InChI:   InChI=1/C17H22N2O/c1-3-19(13-15-9-11-18-12-10-15)14-16-7-5-6-8-17(16)20-4-2/h5-12H,3-4,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -2.47089  SlogP: 4.0352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.332545  Sterimol/B1: 2.5207  Sterimol/B2: 2.69969  Sterimol/B3: 6.88462
  Sterimol/B4: 8.07814  Sterimol/L: 12.6778 
 
 Surface and Volume Properties
  Accessible surface: 518.825  Positive charged surface: 379.217  Negative charged surface: 139.608  Volume: 290.625
  Hydrophobic surface: 452.025  Hydrophilic surface: 66.8
 
 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


MMs03153252
PUBCHEM-ZINC04676949