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PUBCHEM-ZINC03639223

 MMsINC code: MMs03030750
Type: Neutral
Formula: C12H26N2O
SMILES:   O=C(NCCN(C)C)C(CCC)CCC
InChI:   InChI=1/C12H26N2O/c1-5-7-11(8-6-2)12(15)13-9-10-14(3)4/h11H,5-10H2,1-4H3,(H,13,15)

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Potential Energy
Epot(MMFF94)=27.8254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.353 g/mol  logS: -2.13278  SlogP: 1.8806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684262  Sterimol/B1: 1.99596  Sterimol/B2: 3.03168  Sterimol/B3: 3.67915
  Sterimol/B4: 8.99999  Sterimol/L: 14.5207 
 
 Surface and Volume Properties
  Accessible surface: 511.004  Positive charged surface: 428.828  Negative charged surface: 82.1764  Volume: 249.75
  Hydrophobic surface: 431.847  Hydrophilic surface: 79.157
 
 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


MMs03030751
PUBCHEM-ZINC03639223