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PUBCHEM-ZINC02860559

 MMsINC code: MMs02943759
Type: Neutral
Formula: C16H19BrN2O2
SMILES:   Brc1cc(ccc1OCC(=O)n1nc(cc1C)C)C(C)C
InChI:   InChI=1/C16H19BrN2O2/c1-10(2)13-5-6-15(14(17)8-13)21-9-16(20)19-12(4)7-11(3)18-19/h5-8,10H,9H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.244 g/mol  logS: -5.16849  SlogP: 4.10504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277821  Sterimol/B1: 2.16067  Sterimol/B2: 3.62149  Sterimol/B3: 3.62709
  Sterimol/B4: 8.42448  Sterimol/L: 16.7195 
 
 Surface and Volume Properties
  Accessible surface: 587.725  Positive charged surface: 332.321  Negative charged surface: 255.403  Volume: 308
  Hydrophobic surface: 501.221  Hydrophilic surface: 86.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.