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NCID-ZINC01716837

 MMsINC code: MMs02342414
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-/m0/s1

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Potential Energy
Epot(MMFF94)=19.2606 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: 0.0678706  Sterimol/B1: 2.49016  Sterimol/B2: 3.69836  Sterimol/B3: 4.61865
  Sterimol/B4: 6.2375  Sterimol/L: 17.5579 
 
 Surface and Volume Properties
  Accessible surface: 562.116  Positive charged surface: 444.182  Negative charged surface: 117.934  Volume: 283.25
  Hydrophobic surface: 461.086  Hydrophilic surface: 101.03
 
 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


MMs02342415
NCID-ZINC01716837