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PUBCHEM-ZINC06412438

 MMsINC code: MMs03715622
Type: Neutral
Formula: C12H28N2O2
SMILES:   OCC(N(CCN(C(CC)CO)C)C)CC
InChI:   InChI=1/C12H28N2O2/c1-5-11(9-15)13(3)7-8-14(4)12(6-2)10-16/h11-12,15-16H,5-10H2,1-4H3/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.368 g/mol  logS: -0.0392  SlogP: 0.3918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21338  Sterimol/B1: 2.32961  Sterimol/B2: 3.85342  Sterimol/B3: 4.45057
  Sterimol/B4: 6.52181  Sterimol/L: 11.6963 
 
 Surface and Volume Properties
  Accessible surface: 488.135  Positive charged surface: 422.795  Negative charged surface: 65.34  Volume: 257.875
  Hydrophobic surface: 370.343  Hydrophilic surface: 117.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03715623
PUBCHEM-ZINC06412438