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PUBCHEM-ZINC05840837

 MMsINC code: MMs03410687
Type: Neutral
Formula: C12H24N2O
SMILES:   O=C1NCCCCCCCCCCC1N
InChI:   InChI=1/C12H24N2O/c13-11-9-7-5-3-1-2-4-6-8-10-14-12(11)15/h11H,1-10,13H2,(H,14,15)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.337 g/mol  logS: -2.98649  SlogP: 1.9544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151705  Sterimol/B1: 2.45673  Sterimol/B2: 3.0551  Sterimol/B3: 3.77192
  Sterimol/B4: 7.13264  Sterimol/L: 11.4415 
 
 Surface and Volume Properties
  Accessible surface: 417.493  Positive charged surface: 335.369  Negative charged surface: 82.1241  Volume: 233.875
  Hydrophobic surface: 323.24  Hydrophilic surface: 94.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03410688
PUBCHEM-ZINC05840837