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PUBCHEM-ZINC05480717

 MMsINC code: MMs03281515
Type: Ionized
Formula: C13H21BrN+
SMILES:   BrC1=CCC([NH2+]C1CC(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/p+1/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.222 g/mol  logS: -3.07275  SlogP: 3.0108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168125  Sterimol/B1: 2.32954  Sterimol/B2: 2.91442  Sterimol/B3: 4.26157
  Sterimol/B4: 7.65495  Sterimol/L: 12.3828 
 
 Surface and Volume Properties
  Accessible surface: 479.724  Positive charged surface: 264.071  Negative charged surface: 215.653  Volume: 259.5
  Hydrophobic surface: 381.694  Hydrophilic surface: 98.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs03281514
PUBCHEM-ZINC05480717