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PUBCHEM-ZINC05832915

MMsINC code: MMs03406432

Type: Neutral
Formula: C14H22BrN
SMILES:   BrC(CN(CCC)CCC)c1ccccc1
InChI:   InChI=1/C14H22BrN/c1-3-10-16(11-4-2)12-14(15)13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.2355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.241 g/mol  logS: -3.40782  SlogP: 4.3401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660948  Sterimol/B1: 2.20729  Sterimol/B2: 2.92815  Sterimol/B3: 4.81359
  Sterimol/B4: 8.87253  Sterimol/L: 13.5826 
 
 Surface and Volume Properties
  Accessible surface: 512.602  Positive charged surface: 312.554  Negative charged surface: 200.049  Volume: 271.625
  Hydrophobic surface: 402.379  Hydrophilic surface: 110.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03406433
PUBCHEM-ZINC05832915