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PUBCHEM-ZINC06019981

 MMsINC code: MMs03495134
Type: Neutral
Formula: C13H20N2O
SMILES:   O=C1N(CCC1)CC#CC(N1CCCC1)C
InChI:   InChI=1/C13H20N2O/c1-12(14-8-2-3-9-14)6-4-10-15-11-5-7-13(15)16/h12H,2-3,5,7-11H2,1H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=16.3749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.316 g/mol  logS: -1.59537  SlogP: 1.09651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162556  Sterimol/B1: 2.48816  Sterimol/B2: 3.49454  Sterimol/B3: 4.05377
  Sterimol/B4: 6.80025  Sterimol/L: 11.8783 
 
 Surface and Volume Properties
  Accessible surface: 464.666  Positive charged surface: 358.907  Negative charged surface: 105.759  Volume: 236.75
  Hydrophobic surface: 382.923  Hydrophilic surface: 81.743
 
 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


MMs03495135
PUBCHEM-ZINC06019981