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PUBCHEM-ZINC03704559

 MMsINC code: MMs03050642
Type: Neutral
Formula: C15H20N2O2
SMILES:   o1nc(cc1N)-c1cc(C(C)(C)C)c(OCC)cc1
InChI:   InChI=1/C15H20N2O2/c1-5-18-13-7-6-10(8-11(13)15(2,3)4)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)=84.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -4.54227  SlogP: 3.62  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534388  Sterimol/B1: 2.52811  Sterimol/B2: 3.61026  Sterimol/B3: 3.63849
  Sterimol/B4: 7.77019  Sterimol/L: 14.9673 
 
 Surface and Volume Properties
  Accessible surface: 505.022  Positive charged surface: 327.128  Negative charged surface: 177.894  Volume: 265.375
  Hydrophobic surface: 315.918  Hydrophilic surface: 189.104
 
 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.