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NCID-ZINC01603756

 MMsINC code: MMs02256389
Type: Neutral
Formula: C14H23N3
SMILES:   N(=NN(C(CC)C)C(CC)C)c1ccccc1
InChI:   InChI=1/C14H23N3/c1-5-12(3)17(13(4)6-2)16-15-14-10-8-7-9-11-14/h7-13H,5-6H2,1-4H3/b16-15+/t12-,13+

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Potential Energy
Epot(MMFF94)=46.3439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.359 g/mol  logS: -2.93907  SlogP: 4.5843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229893  Sterimol/B1: 2.15244  Sterimol/B2: 2.81474  Sterimol/B3: 5.36745
  Sterimol/B4: 7.53776  Sterimol/L: 12.4293 
 
 Surface and Volume Properties
  Accessible surface: 485.11  Positive charged surface: 316.616  Negative charged surface: 168.494  Volume: 264.875
  Hydrophobic surface: 413.95  Hydrophilic surface: 71.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.