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CHEMBRIDGE-ZINC01072322

 MMsINC code: MMs00658580
Type: Neutral
Formula: C21H23BrN2O2
SMILES:   Brc1ccc(NC(=O)C2CC(=O)N(C2)C(C)c2ccccc2)c(C)c1C
InChI:   InChI=1/C21H23BrN2O2/c1-13-14(2)19(10-9-18(13)22)23-21(26)17-11-20(25)24(12-17)15(3)16-7-5-4-6-8-16/h4-10,15,17H,11-12H2,1-3H3,(H,23,26)/t15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.331 g/mol  logS: -4.94723  SlogP: 4.70964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122347  Sterimol/B1: 2.17316  Sterimol/B2: 4.08776  Sterimol/B3: 6.41846
  Sterimol/B4: 6.89268  Sterimol/L: 15.6948 
 
 Surface and Volume Properties
  Accessible surface: 622.326  Positive charged surface: 337.536  Negative charged surface: 284.79  Volume: 370
  Hydrophobic surface: 561.31  Hydrophilic surface: 61.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.