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PUBCHEM-ZINC00280101

 MMsINC code: MMs02649903
Type: Neutral
Formula: C14H30N2
SMILES:   N(CC(CN(C)C)(C)C)C1CC(CCC1)C
InChI:   InChI=1/C14H30N2/c1-12-7-6-8-13(9-12)15-10-14(2,3)11-16(4)5/h12-13,15H,6-11H2,1-5H3/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.408 g/mol  logS: -1.84704  SlogP: 2.7425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150624  Sterimol/B1: 2.19323  Sterimol/B2: 4.25396  Sterimol/B3: 4.64874
  Sterimol/B4: 5.11578  Sterimol/L: 13.1282 
 
 Surface and Volume Properties
  Accessible surface: 494.042  Positive charged surface: 417.409  Negative charged surface: 76.6336  Volume: 269
  Hydrophobic surface: 441.772  Hydrophilic surface: 52.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02649904
PUBCHEM-ZINC00280101