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ENAMINE-ZINC02659510

 MMsINC code: MMs01281230
Type: Tautomer
Formula: C16H24N2
SMILES:   N\1CCC/C/1=N\C(C)c1ccc(cc1)CC(C)C
InChI:   InChI=1/C16H24N2/c1-12(2)11-14-6-8-15(9-7-14)13(3)18-16-5-4-10-17-16/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,17,18)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.382 g/mol  logS: -4.2051  SlogP: 3.82347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103621  Sterimol/B1: 3.13831  Sterimol/B2: 3.34637  Sterimol/B3: 4.26381
  Sterimol/B4: 6.07814  Sterimol/L: 14.9996 
 
 Surface and Volume Properties
  Accessible surface: 524.564  Positive charged surface: 392.186  Negative charged surface: 132.378  Volume: 275.75
  Hydrophobic surface: 410.61  Hydrophilic surface: 113.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01281229
ENAMINE-ZINC02659510