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PUBCHEM-ZINC06412479

 MMsINC code: MMs03715647
Type: Neutral
Formula: C12H28N2O2
SMILES:   OCC(NCCCCNC(CC)CO)CC
InChI:   InChI=1/C12H28N2O2/c1-3-11(9-15)13-7-5-6-8-14-12(4-2)10-16/h11-16H,3-10H2,1-2H3/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.368 g/mol  logS: -0.18084  SlogP: 0.4876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469649  Sterimol/B1: 2.08336  Sterimol/B2: 2.47526  Sterimol/B3: 3.54718
  Sterimol/B4: 6.50336  Sterimol/L: 15.7057 
 
 Surface and Volume Properties
  Accessible surface: 539.185  Positive charged surface: 448.638  Negative charged surface: 90.5469  Volume: 264
  Hydrophobic surface: 386.622  Hydrophilic surface: 152.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03715648
PUBCHEM-ZINC06412479