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PUBCHEM-ZINC06077999

 MMsINC code: MMs03530859
Type: Neutral
Formula: C25H24BrN3O
SMILES:   Brc1ccc(cc1)-c1nnc(n1-c1ccc(cc1)C)-c1ccc(OCCCC)cc1
InChI:   InChI=1/C25H24BrN3O/c1-3-4-17-30-23-15-9-20(10-16-23)25-28-27-24(19-7-11-21(26)12-8-19)29(25)22-13-5-18(2)6-14-22/h5-16H,3-4,17H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.391 g/mol  logS: -9.73146  SlogP: 6.85112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292899  Sterimol/B1: 3.19635  Sterimol/B2: 3.88862  Sterimol/B3: 5.5894
  Sterimol/B4: 6.40738  Sterimol/L: 21.482 
 
 Surface and Volume Properties
  Accessible surface: 737.829  Positive charged surface: 403.686  Negative charged surface: 334.143  Volume: 420.625
  Hydrophobic surface: 671.682  Hydrophilic surface: 66.147
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.