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PUBCHEM-ZINC01470799

 MMsINC code: MMs02810759
Type: Neutral
Formula: C16H19BrN2O4
SMILES:   Brc1cc2n(C)c(N3CCOCC3)c(c2cc1O)C(OCC)=O
InChI:   InChI=1/C16H19BrN2O4/c1-3-23-16(21)14-10-8-13(20)11(17)9-12(10)18(2)15(14)19-4-6-22-7-5-19/h8-9,20H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.242 g/mol  logS: -3.53632  SlogP: 3.0189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130252  Sterimol/B1: 2.24845  Sterimol/B2: 2.55618  Sterimol/B3: 4.5864
  Sterimol/B4: 9.06481  Sterimol/L: 14.3521 
 
 Surface and Volume Properties
  Accessible surface: 569.382  Positive charged surface: 363.37  Negative charged surface: 201.331  Volume: 315.75
  Hydrophobic surface: 459.243  Hydrophilic surface: 110.139
 
 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: no related molecules available.