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CHEMDIV-ZINC02469819

 MMsINC code: MMs00879128
Type: Neutral
Formula: C15H19BrN2O
SMILES:   Brc1cc2c(nc(C)c(CN(CC)CC)c2O)cc1
InChI:   InChI=1/C15H19BrN2O/c1-4-18(5-2)9-13-10(3)17-14-7-6-11(16)8-12(14)15(13)19/h6-8H,4-5,9H2,1-3H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.234 g/mol  logS: -3.54112  SlogP: 4.11952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144507  Sterimol/B1: 2.6116  Sterimol/B2: 3.01979  Sterimol/B3: 4.83332
  Sterimol/B4: 7.27814  Sterimol/L: 13.5706 
 
 Surface and Volume Properties
  Accessible surface: 509.199  Positive charged surface: 286.871  Negative charged surface: 217.732  Volume: 283.125
  Hydrophobic surface: 417.056  Hydrophilic surface: 92.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00879129
CHEMDIV-ZINC02469819