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MAYBRIDGE-ZINC04322919

MMsINC code: MMs02165760

Type: Ionized
Formula: C12H18BrN2O2+
SMILES:   Brc1cc(C(=O)NCCC[NH+](C)C)c(O)cc1
InChI:   InChI=1/C12H17BrN2O2/c1-15(2)7-3-6-14-12(17)10-8-9(13)4-5-11(10)16/h4-5,8,16H,3,6-7H2,1-2H3,(H,14,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=23.2799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.192 g/mol  logS: -2.33472  SlogP: 0.4191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264457  Sterimol/B1: 2.42844  Sterimol/B2: 3.68111  Sterimol/B3: 4.46515
  Sterimol/B4: 5.49139  Sterimol/L: 15.8689 
 
 Surface and Volume Properties
  Accessible surface: 519.93  Positive charged surface: 334.157  Negative charged surface: 185.773  Volume: 261
  Hydrophobic surface: 390.035  Hydrophilic surface: 129.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs02165759
MAYBRIDGE-ZINC04322919