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PUBCHEM-ZINC00741979

 MMsINC code: MMs02735574
Type: Neutral
Formula: C22H26BrN3O2
SMILES:   Brc1cc(ccc1)C(=O)Nc1cc(C(=O)NC(CC)C)c(N2CCCC2)cc1
InChI:   InChI=1/C22H26BrN3O2/c1-3-15(2)24-22(28)19-14-18(9-10-20(19)26-11-4-5-12-26)25-21(27)16-7-6-8-17(23)13-16/h6-10,13-15H,3-5,11-12H2,1-2H3,(H,24,28)(H,25,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.373 g/mol  logS: -5.92737  SlogP: 4.8299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782836  Sterimol/B1: 2.10188  Sterimol/B2: 2.44108  Sterimol/B3: 5.58516
  Sterimol/B4: 10.6403  Sterimol/L: 16.547 
 
 Surface and Volume Properties
  Accessible surface: 712.024  Positive charged surface: 426.637  Negative charged surface: 285.387  Volume: 399.75
  Hydrophobic surface: 599.512  Hydrophilic surface: 112.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.