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PUBCHEM-ZINC05821874

 MMsINC code: MMs03400884
Type: Neutral
Formula: C13H30N2O
SMILES:   OC(CCCCC(NCCN)C)CCCC
InChI:   InChI=1/C13H30N2O/c1-3-4-8-13(16)9-6-5-7-12(2)15-11-10-14/h12-13,15-16H,3-11,14H2,1-2H3/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.2032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.396 g/mol  logS: -1.54001  SlogP: 2.0347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310408  Sterimol/B1: 2.57194  Sterimol/B2: 3.30165  Sterimol/B3: 4.38173
  Sterimol/B4: 5.40057  Sterimol/L: 18.0486 
 
 Surface and Volume Properties
  Accessible surface: 563.692  Positive charged surface: 467.427  Negative charged surface: 96.2659  Volume: 276.5
  Hydrophobic surface: 405.102  Hydrophilic surface: 158.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03400885
PUBCHEM-ZINC05821874