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PUBCHEM-ZINC05114432

 MMsINC code: MMs03202567
Type: Neutral
Formula: C13H22N2O
SMILES:   O=C(n1ccnc1)C(C(C)(C)C)CC(C)C
InChI:   InChI=1/C13H22N2O/c1-10(2)8-11(13(3,4)5)12(16)15-7-6-14-9-15/h6-7,9-11H,8H2,1-5H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.332 g/mol  logS: -3.77264  SlogP: 3.2317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245218  Sterimol/B1: 2.4461  Sterimol/B2: 3.30044  Sterimol/B3: 3.77779
  Sterimol/B4: 7.59007  Sterimol/L: 11.481 
 
 Surface and Volume Properties
  Accessible surface: 436.375  Positive charged surface: 304.319  Negative charged surface: 132.056  Volume: 242
  Hydrophobic surface: 306.526  Hydrophilic surface: 129.849
 
 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.