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PUBCHEM-ZINC05480717

 MMsINC code: MMs03281514
Type: Neutral
Formula: C13H20BrN
SMILES:   BrC1=CCC(NC1CC(C)=C)CC(C)=C
InChI:   InChI=1/C13H20BrN/c1-9(2)7-11-5-6-12(14)13(15-11)8-10(3)4/h6,11,13,15H,1,3,5,7-8H2,2,4H3/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.214 g/mol  logS: -3.09714  SlogP: 4.037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123983  Sterimol/B1: 2.12514  Sterimol/B2: 2.74307  Sterimol/B3: 4.37411
  Sterimol/B4: 7.74349  Sterimol/L: 12.4088 
 
 Surface and Volume Properties
  Accessible surface: 456.896  Positive charged surface: 230.942  Negative charged surface: 225.954  Volume: 251.75
  Hydrophobic surface: 364.546  Hydrophilic surface: 92.35
 
 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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Ions/Tautomers related molecules


MMs03281515
PUBCHEM-ZINC05480717