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PUBCHEM-ZINC05413466

 MMsINC code: MMs03261347
Type: Neutral
Formula: C17H20N2O2
SMILES:   O=C1N(CC#CCN2CCCC2)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C17H20N2O2/c20-16-14-12-5-6-13(11-12)15(14)17(21)19(16)10-4-3-9-18-7-1-2-8-18/h5-6,12-15H,1-2,7-11H2/t12-,13+,14-,15+

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Potential Energy
Epot(MMFF94)=42.6526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.359 g/mol  logS: -1.91642  SlogP: 0.892708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888806  Sterimol/B1: 2.55269  Sterimol/B2: 2.97448  Sterimol/B3: 4.65095
  Sterimol/B4: 5.49034  Sterimol/L: 15.739 
 
 Surface and Volume Properties
  Accessible surface: 536.392  Positive charged surface: 396.674  Negative charged surface: 139.718  Volume: 285.125
  Hydrophobic surface: 410.707  Hydrophilic surface: 125.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03261348
PUBCHEM-ZINC05413466