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PUBCHEM-ZINC05962966

 MMsINC code: MMs03463298
Type: Neutral
Formula: C12H26N2
SMILES:   N(C(C)C)C1CCCCC1NC(C)C
InChI:   InChI=1/C12H26N2/c1-9(2)13-11-7-5-6-8-12(11)14-10(3)4/h9-14H,5-8H2,1-4H3/t11-,12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.354 g/mol  logS: -1.38918  SlogP: 2.2936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200664  Sterimol/B1: 2.23991  Sterimol/B2: 4.06885  Sterimol/B3: 4.90748
  Sterimol/B4: 5.77437  Sterimol/L: 11.9851 
 
 Surface and Volume Properties
  Accessible surface: 450.776  Positive charged surface: 338.445  Negative charged surface: 112.331  Volume: 236.625
  Hydrophobic surface: 361.882  Hydrophilic surface: 88.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03463299
PUBCHEM-ZINC05962966