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PUBCHEM-ZINC03634819

 MMsINC code: MMs03029125
Type: Neutral
Formula: C14H26N2O
SMILES:   O=C1N(CCC1)CCCCCCN1CCCC1
InChI:   InChI=1/C14H26N2O/c17-14-8-7-13-16(14)12-4-2-1-3-9-15-10-5-6-11-15/h1-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.375 g/mol  logS: -1.147  SlogP: 2.265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041949  Sterimol/B1: 2.33403  Sterimol/B2: 3.46845  Sterimol/B3: 3.52523
  Sterimol/B4: 4.71347  Sterimol/L: 17.5145 
 
 Surface and Volume Properties
  Accessible surface: 534.672  Positive charged surface: 444.942  Negative charged surface: 89.7301  Volume: 265.5
  Hydrophobic surface: 489.827  Hydrophilic surface: 44.845
 
 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


MMs03029126
PUBCHEM-ZINC03634819