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PUBCHEM-ZINC01450793

 MMsINC code: MMs02806910
Type: Neutral
Formula: C16H22N2O
SMILES:   O=C(NC1CCCCC1)\C(=C/C1CCC=CC1)\C#N
InChI:   InChI=1/C16H22N2O/c17-12-14(11-13-7-3-1-4-8-13)16(19)18-15-9-5-2-6-10-15/h1,3,11,13,15H,2,4-10H2,(H,18,19)/b14-11+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=24.9804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.365 g/mol  logS: -3.75758  SlogP: 3.24158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541996  Sterimol/B1: 3.51492  Sterimol/B2: 3.69221  Sterimol/B3: 4.12551
  Sterimol/B4: 4.16931  Sterimol/L: 16.9026 
 
 Surface and Volume Properties
  Accessible surface: 529.581  Positive charged surface: 367.173  Negative charged surface: 162.408  Volume: 273.5
  Hydrophobic surface: 395.299  Hydrophilic surface: 134.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.