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PUBCHEM-ZINC00736710

 MMsINC code: MMs02734530
Type: Neutral
Formula: C23H28BrN3O2
SMILES:   Brc1cc(ccc1)C(=O)Nc1cc(C(=O)NC(CC)C)c(N2CCCCC2)cc1
InChI:   InChI=1/C23H28BrN3O2/c1-3-16(2)25-23(29)20-15-19(10-11-21(20)27-12-5-4-6-13-27)26-22(28)17-8-7-9-18(24)14-17/h7-11,14-16H,3-6,12-13H2,1-2H3,(H,25,29)(H,26,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.4 g/mol  logS: -6.12914  SlogP: 5.22  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770306  Sterimol/B1: 2.18773  Sterimol/B2: 2.42986  Sterimol/B3: 5.54283
  Sterimol/B4: 10.4751  Sterimol/L: 17.8858 
 
 Surface and Volume Properties
  Accessible surface: 734.114  Positive charged surface: 445.682  Negative charged surface: 288.433  Volume: 415.375
  Hydrophobic surface: 630.944  Hydrophilic surface: 103.17
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.