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ASINEX-ZINC06678052

 MMsINC code: MMs00442435
Type: Tautomer
Formula: C7H15BrN+
SMILES:   BrCCC1[NH2+]CCCC1
InChI:   InChI=1/C7H14BrN/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6H2/p+1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.17744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.108 g/mol  logS: -1.38254  SlogP: 0.8873  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143073  Sterimol/B1: 2.5798  Sterimol/B2: 2.77234  Sterimol/B3: 3.15267
  Sterimol/B4: 4.8854  Sterimol/L: 11.7115 
 
 Surface and Volume Properties
  Accessible surface: 358.987  Positive charged surface: 244.479  Negative charged surface: 114.508  Volume: 169.375
  Hydrophobic surface: 232.638  Hydrophilic surface: 126.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs00442434
ASINEX-ZINC06678052