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CHEMDIV-ZINC02502351

 MMsINC code: MMs00882712
Type: Neutral
Formula: C16H21BrN2O
SMILES:   Brc1ccccc1OCCCCCc1c(n[nH]c1C)C
InChI:   InChI=1/C16H21BrN2O/c1-12-14(13(2)19-18-12)8-4-3-7-11-20-16-10-6-5-9-15(16)17/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.261 g/mol  logS: -4.3366  SlogP: 4.58081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591108  Sterimol/B1: 2.13272  Sterimol/B2: 3.69546  Sterimol/B3: 5.57855
  Sterimol/B4: 7.20734  Sterimol/L: 17.6109 
 
 Surface and Volume Properties
  Accessible surface: 585.524  Positive charged surface: 345.752  Negative charged surface: 239.771  Volume: 305.25
  Hydrophobic surface: 520.266  Hydrophilic surface: 65.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.