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PUBCHEM-ZINC05114669

 MMsINC code: MMs03202910
Type: Neutral
Formula: C13H22N2O
SMILES:   O=C(n1ccnc1)C(C(C)(C)C)CCCC
InChI:   InChI=1/C13H22N2O/c1-5-6-7-11(13(2,3)4)12(16)15-9-8-14-10-15/h8-11H,5-7H2,1-4H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.332 g/mol  logS: -3.77264  SlogP: 3.3758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17409  Sterimol/B1: 3.14016  Sterimol/B2: 3.86087  Sterimol/B3: 4.48165
  Sterimol/B4: 6.25039  Sterimol/L: 12.1397 
 
 Surface and Volume Properties
  Accessible surface: 459.707  Positive charged surface: 324.5  Negative charged surface: 135.208  Volume: 241.875
  Hydrophobic surface: 335.186  Hydrophilic surface: 124.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.