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PUBCHEM-ZINC01851757

 MMsINC code: MMs02826007
Type: Neutral
Formula: C13H28N2O
SMILES:   O=C(NC(CC)(C)C)C(N(CC)CC)CC
InChI:   InChI=1/C13H28N2O/c1-7-11(15(9-3)10-4)12(16)14-13(5,6)8-2/h11H,7-10H2,1-6H3,(H,14,16)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.38 g/mol  logS: -2.0278  SlogP: 2.4116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175974  Sterimol/B1: 2.14023  Sterimol/B2: 2.35621  Sterimol/B3: 5.5303
  Sterimol/B4: 6.54564  Sterimol/L: 13.1556 
 
 Surface and Volume Properties
  Accessible surface: 484.238  Positive charged surface: 351.661  Negative charged surface: 132.577  Volume: 262.25
  Hydrophobic surface: 351.249  Hydrophilic surface: 132.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02826008
PUBCHEM-ZINC01851757