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PUBCHEM-ZINC03642650

 MMsINC code: MMs03031903
Type: Neutral
Formula: C12H16N2O2
SMILES:   O=C1N(CC#CCN2CCCC2)C(=O)CC1
InChI:   InChI=1/C12H16N2O2/c15-11-5-6-12(16)14(11)10-4-3-9-13-7-1-2-8-13/h1-2,5-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.24886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.272 g/mol  logS: -1.33562  SlogP: 0.234608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116349  Sterimol/B1: 2.73235  Sterimol/B2: 2.8824  Sterimol/B3: 4.5772
  Sterimol/B4: 5.01126  Sterimol/L: 13.8323 
 
 Surface and Volume Properties
  Accessible surface: 464.15  Positive charged surface: 332.104  Negative charged surface: 132.047  Volume: 222.375
  Hydrophobic surface: 335.343  Hydrophilic surface: 128.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03031904
PUBCHEM-ZINC03642650