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PUBCHEM-ZINC01020155

 MMsINC code: MMs02758797
Type: Neutral
Formula: C13H14N2O2
SMILES:   O(c1ccc(OCC)cc1)c1nccc(N)c1
InChI:   InChI=1/C13H14N2O2/c1-2-16-11-3-5-12(6-4-11)17-13-9-10(14)7-8-15-13/h3-9H,2H2,1H3,(H2,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -2.31918  SlogP: 2.8548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515543  Sterimol/B1: 2.66844  Sterimol/B2: 3.54835  Sterimol/B3: 4.01393
  Sterimol/B4: 4.06037  Sterimol/L: 16.2317 
 
 Surface and Volume Properties
  Accessible surface: 474.706  Positive charged surface: 331.952  Negative charged surface: 142.753  Volume: 225.125
  Hydrophobic surface: 374.522  Hydrophilic surface: 100.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.