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PUBCHEM-ZINC01851811

 MMsINC code: MMs02826055
Type: Neutral
Formula: C12H26N2O
SMILES:   O=C(NC(CC)(CC)C)CN(CC)CC
InChI:   InChI=1/C12H26N2O/c1-6-12(5,7-2)13-11(15)10-14(8-3)9-4/h6-10H2,1-5H3,(H,13,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.353 g/mol  logS: -1.70059  SlogP: 2.0231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10976  Sterimol/B1: 2.31515  Sterimol/B2: 2.51013  Sterimol/B3: 4.75368
  Sterimol/B4: 6.34344  Sterimol/L: 13.336 
 
 Surface and Volume Properties
  Accessible surface: 475.956  Positive charged surface: 356.721  Negative charged surface: 119.236  Volume: 247.375
  Hydrophobic surface: 353.088  Hydrophilic surface: 122.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02826056
PUBCHEM-ZINC01851811