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PUBCHEM-ZINC03130432

 MMsINC code: MMs02998463
Type: Neutral
Formula: C12H26N2O
SMILES:   O=C(NCCCCCCCCCCN)C
InChI:   InChI=1/C12H26N2O/c1-12(15)14-11-9-7-5-3-2-4-6-8-10-13/h2-11,13H2,1H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.22817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.353 g/mol  logS: -2.32979  SlogP: 2.202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167775  Sterimol/B1: 2.44878  Sterimol/B2: 2.52218  Sterimol/B3: 2.52489
  Sterimol/B4: 3.79773  Sterimol/L: 20.5344 
 
 Surface and Volume Properties
  Accessible surface: 549.285  Positive charged surface: 447.485  Negative charged surface: 101.8  Volume: 251
  Hydrophobic surface: 423.728  Hydrophilic surface: 125.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02998464
PUBCHEM-ZINC03130432