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PUBCHEM-ZINC03704590

 MMsINC code: MMs03050660
Type: Neutral
Formula: C16H22N2O2
SMILES:   o1nc(cc1N)-c1cc(ccc1OCC)C(CC)(C)C
InChI:   InChI=1/C16H22N2O2/c1-5-16(3,4)11-7-8-14(19-6-2)12(9-11)13-10-15(17)20-18-13/h7-10H,5-6,17H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.364 g/mol  logS: -5.37094  SlogP: 4.0101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473594  Sterimol/B1: 3.62326  Sterimol/B2: 3.625  Sterimol/B3: 4.80508
  Sterimol/B4: 5.76713  Sterimol/L: 14.5255 
 
 Surface and Volume Properties
  Accessible surface: 523.005  Positive charged surface: 348.336  Negative charged surface: 174.669  Volume: 281.25
  Hydrophobic surface: 334.135  Hydrophilic surface: 188.87
 
 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.