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PUBCHEM-ZINC05114675

 MMsINC code: MMs03202915
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-/m1/s1

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Potential Energy
Epot(MMFF94)=63.0728 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: 0.167379  Sterimol/B1: 3.07771  Sterimol/B2: 3.87017  Sterimol/B3: 4.40041
  Sterimol/B4: 6.25296  Sterimol/L: 12.2237 
 
 Surface and Volume Properties
  Accessible surface: 458.181  Positive charged surface: 324.417  Negative charged surface: 133.764  Volume: 243.875
  Hydrophobic surface: 335.267  Hydrophilic surface: 122.914
 
 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.