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ASINEX-ZINC04298796

 MMsINC code: MMs00323423
Type: Tautomer
Formula: C13H21N
SMILES:   N1C(CC=CC1CC(C)=C)CC(C)=C
InChI:   InChI=1/C13H21N/c1-10(2)8-12-6-5-7-13(14-12)9-11(3)4/h5-6,12-14H,1,3,7-9H2,2,4H3/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.318 g/mol  logS: -1.93806  SlogP: 3.2055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209974  Sterimol/B1: 2.13726  Sterimol/B2: 3.13727  Sterimol/B3: 4.44898
  Sterimol/B4: 7.22818  Sterimol/L: 11.0201 
 
 Surface and Volume Properties
  Accessible surface: 429.851  Positive charged surface: 289.814  Negative charged surface: 140.037  Volume: 228.75
  Hydrophobic surface: 339.764  Hydrophilic surface: 90.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00323422
ASINEX-ZINC04298796