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PUBCHEM-ZINC05498362

 MMsINC code: MMs03287408
Type: Neutral
Formula: C12H28N2O2
SMILES:   OCC(NCCNC(C(C)C)CO)C(C)C
InChI:   InChI=1/C12H28N2O2/c1-9(2)11(7-15)13-5-6-14-12(8-16)10(3)4/h9-16H,5-8H2,1-4H3/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.368 g/mol  logS: -0.18084  SlogP: 0.1994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681761  Sterimol/B1: 3.1852  Sterimol/B2: 3.49725  Sterimol/B3: 3.9263
  Sterimol/B4: 4.83275  Sterimol/L: 15.0834 
 
 Surface and Volume Properties
  Accessible surface: 514.9  Positive charged surface: 415.01  Negative charged surface: 99.8903  Volume: 261.375
  Hydrophobic surface: 330.663  Hydrophilic surface: 184.237
 
 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


MMs03287409
PUBCHEM-ZINC05498362