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PUBCHEM-ZINC03642600

 MMsINC code: MMs03031874
Type: Neutral
Formula: C14H24N2O
SMILES:   O=C1N(CCC1)CC#CCN(CCC)CCC
InChI:   InChI=1/C14H24N2O/c1-3-9-15(10-4-2)11-5-6-12-16-13-7-8-14(16)17/h3-4,7-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.359 g/mol  logS: -1.77374  SlogP: 1.73421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105335  Sterimol/B1: 2.17663  Sterimol/B2: 3.08959  Sterimol/B3: 4.60931
  Sterimol/B4: 7.76414  Sterimol/L: 13.8596 
 
 Surface and Volume Properties
  Accessible surface: 537.079  Positive charged surface: 405.498  Negative charged surface: 131.58  Volume: 266.875
  Hydrophobic surface: 406.927  Hydrophilic surface: 130.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03031875
PUBCHEM-ZINC03642600