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PUBCHEM-ZINC06293131

 MMsINC code: MMs03660594
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2647 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: 0.206629  Sterimol/B1: 2.67331  Sterimol/B2: 2.72635  Sterimol/B3: 4.05283
  Sterimol/B4: 7.69625  Sterimol/L: 10.2914 
 
 Surface and Volume Properties
  Accessible surface: 411.198  Positive charged surface: 340.17  Negative charged surface: 71.0279  Volume: 233.5
  Hydrophobic surface: 333.156  Hydrophilic surface: 78.042
 
 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: no related molecules available.