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PUBCHEM-ZINC05114720

 MMsINC code: MMs03202954
Type: Neutral
Formula: C12H20N2O
SMILES:   O=C(n1ccnc1)C(C(C)(C)C)CCC
InChI:   InChI=1/C12H20N2O/c1-5-6-10(12(2,3)4)11(15)14-8-7-13-9-14/h7-10H,5-6H2,1-4H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=63.0553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.305 g/mol  logS: -3.25742  SlogP: 2.9857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215856  Sterimol/B1: 2.47907  Sterimol/B2: 3.19189  Sterimol/B3: 3.74272
  Sterimol/B4: 6.92153  Sterimol/L: 11.947 
 
 Surface and Volume Properties
  Accessible surface: 426.343  Positive charged surface: 296.393  Negative charged surface: 129.951  Volume: 224.125
  Hydrophobic surface: 302.367  Hydrophilic surface: 123.976
 
 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.