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NCID-ZINC01716838

 MMsINC code: MMs02342416
Type: Neutral
Formula: C14H32N2
SMILES:   N(NC(CCCCC)C)C(CCCCC)C
InChI:   InChI=1/C14H32N2/c1-5-7-9-11-13(3)15-16-14(4)12-10-8-6-2/h13-16H,5-12H2,1-4H3/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=18.7893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.424 g/mol  logS: -3.6769  SlogP: 4.0182  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0664101  Sterimol/B1: 2.54297  Sterimol/B2: 4.5223  Sterimol/B3: 4.9489
  Sterimol/B4: 5.02369  Sterimol/L: 17.5555 
 
 Surface and Volume Properties
  Accessible surface: 557.406  Positive charged surface: 439.619  Negative charged surface: 117.787  Volume: 284.625
  Hydrophobic surface: 457.705  Hydrophilic surface: 99.701
 
 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


MMs02342417
NCID-ZINC01716838