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PUBCHEM-ZINC00746534

 MMsINC code: MMs02736660
Type: Neutral
Formula: C23H28BrN3O2
SMILES:   Brc1ccc(cc1)C(=O)Nc1cc(C(=O)NC(C)C)c(N2CCC(CC2)C)cc1
InChI:   InChI=1/C23H28BrN3O2/c1-15(2)25-23(29)20-14-19(26-22(28)17-4-6-18(24)7-5-17)8-9-21(20)27-12-10-16(3)11-13-27/h4-9,14-16H,10-13H2,1-3H3,(H,25,29)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.4 g/mol  logS: -6.44259  SlogP: 5.0759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535278  Sterimol/B1: 2.50427  Sterimol/B2: 3.58193  Sterimol/B3: 3.68837
  Sterimol/B4: 10.117  Sterimol/L: 20.5593 
 
 Surface and Volume Properties
  Accessible surface: 727.689  Positive charged surface: 439.419  Negative charged surface: 288.27  Volume: 413.875
  Hydrophobic surface: 602.269  Hydrophilic surface: 125.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.