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PUBCHEM-ZINC03152766

 MMsINC code: MMs03002023
Type: Neutral
Formula: C12H22N2O2
SMILES:   O=C1N(CCC1)C(=O)CN(CCC)CCC
InChI:   InChI=1/C12H22N2O2/c1-3-7-13(8-4-2)10-12(16)14-9-5-6-11(14)15/h3-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.32 g/mol  logS: -1.23281  SlogP: 1.2574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843096  Sterimol/B1: 2.38971  Sterimol/B2: 3.207  Sterimol/B3: 3.43847
  Sterimol/B4: 8.64443  Sterimol/L: 12.8742 
 
 Surface and Volume Properties
  Accessible surface: 487.741  Positive charged surface: 366.531  Negative charged surface: 121.21  Volume: 240.5
  Hydrophobic surface: 379.947  Hydrophilic surface: 107.794
 
 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


MMs03002024
PUBCHEM-ZINC03152766