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CHEMBRIDGE-ZINC04841230

 MMsINC code: MMs00798406
Type: Neutral
Formula: C20H21BrN2O2
SMILES:   Brc1cc(ccc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1C
InChI:   InChI=1/C20H21BrN2O2/c1-14-7-4-5-12-23(14)20(25)17-10-2-3-11-18(17)22-19(24)15-8-6-9-16(21)13-15/h2-3,6,8-11,13-14H,4-5,7,12H2,1H3,(H,22,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.304 g/mol  logS: -5.56676  SlogP: 4.716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114005  Sterimol/B1: 2.37367  Sterimol/B2: 4.23429  Sterimol/B3: 6.06398
  Sterimol/B4: 8.76905  Sterimol/L: 14.7801 
 
 Surface and Volume Properties
  Accessible surface: 599.352  Positive charged surface: 323.377  Negative charged surface: 275.975  Volume: 348.25
  Hydrophobic surface: 539.024  Hydrophilic surface: 60.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.