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PUBCHEM-ZINC03704548

 MMsINC code: MMs03050637
Type: Neutral
Formula: C15H20N2O2
SMILES:   o1nc(cc1N)-c1cc(ccc1OCC)C(C)(C)C
InChI:   InChI=1/C15H20N2O2/c1-5-18-13-7-6-10(15(2,3)4)8-11(13)12-9-14(16)19-17-12/h6-9H,5,16H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -4.85572  SlogP: 3.62  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553008  Sterimol/B1: 2.54636  Sterimol/B2: 3.6226  Sterimol/B3: 3.62564
  Sterimol/B4: 8.04991  Sterimol/L: 13.3859 
 
 Surface and Volume Properties
  Accessible surface: 502.398  Positive charged surface: 336.78  Negative charged surface: 165.618  Volume: 263.875
  Hydrophobic surface: 317.607  Hydrophilic surface: 184.791
 
 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.