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PUBCHEM-ZINC05858521

 MMsINC code: MMs03421134
Type: Neutral
Formula: C18H18BrN3O3
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(NC(=O)CCC)cc2)c(O)cc1
InChI:   InChI=1/C18H18BrN3O3/c1-2-3-17(24)21-15-7-4-12(5-8-15)18(25)22-20-11-13-10-14(19)6-9-16(13)23/h4-11,23H,2-3H2,1H3,(H,21,24)(H,22,25)/b20-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.264 g/mol  logS: -5.19303  SlogP: 3.6572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00659458  Sterimol/B1: 2.77626  Sterimol/B2: 2.91133  Sterimol/B3: 4.07778
  Sterimol/B4: 6.397  Sterimol/L: 21.4057 
 
 Surface and Volume Properties
  Accessible surface: 656.53  Positive charged surface: 367.416  Negative charged surface: 289.114  Volume: 341.75
  Hydrophobic surface: 485.58  Hydrophilic surface: 170.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.