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NCID-ZINC01653890

 MMsINC code: MMs02292778
Type: Tautomer
Formula: C6H14BrN
SMILES:   BrCC(CCN)(C)C
InChI:   InChI=1/C6H14BrN/c1-6(2,5-7)3-4-8/h3-5,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.089 g/mol  logS: -1.18251  SlogP: 1.7563  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.305718  Sterimol/B1: 2.12727  Sterimol/B2: 2.57359  Sterimol/B3: 4.0486
  Sterimol/B4: 4.81173  Sterimol/L: 10.8598 
 
 Surface and Volume Properties
  Accessible surface: 330.556  Positive charged surface: 203.242  Negative charged surface: 127.314  Volume: 154.25
  Hydrophobic surface: 154.278  Hydrophilic surface: 176.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02292777
NCID-ZINC01653890