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PUBCHEM-ZINC01558553

 MMsINC code: MMs02814448
Type: Neutral
Formula: C14H16N2O2
SMILES:   O(C)c1ccncc1CCc1cnccc1OC
InChI:   InChI=1/C14H16N2O2/c1-17-13-5-7-15-9-11(13)3-4-12-10-16-8-6-14(12)18-2/h5-10H,3-4H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -0.83376  SlogP: 2.27894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370397  Sterimol/B1: 2.3614  Sterimol/B2: 2.65116  Sterimol/B3: 2.79217
  Sterimol/B4: 7.16017  Sterimol/L: 14.1812 
 
 Surface and Volume Properties
  Accessible surface: 473.168  Positive charged surface: 394.711  Negative charged surface: 78.457  Volume: 243.375
  Hydrophobic surface: 439.292  Hydrophilic surface: 33.876
 
 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: no related molecules available.