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CHEMDIV-ZINC02933203

 MMsINC code: MMs00893798
Type: Neutral
Formula: C22H31BrN2O3
SMILES:   Brc1cc(CN2C(CCC2=O)(C(=O)NC2CCCCCCC2)C)c(OC)cc1
InChI:   InChI=1/C22H31BrN2O3/c1-22(21(27)24-18-8-6-4-3-5-7-9-18)13-12-20(26)25(22)15-16-14-17(23)10-11-19(16)28-2/h10-11,14,18H,3-9,12-13,15H2,1-2H3,(H,24,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.405 g/mol  logS: -5.79968  SlogP: 4.8343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281188  Sterimol/B1: 2.53348  Sterimol/B2: 3.69729  Sterimol/B3: 5.79431
  Sterimol/B4: 8.37856  Sterimol/L: 12.441 
 
 Surface and Volume Properties
  Accessible surface: 584.45  Positive charged surface: 382.553  Negative charged surface: 201.897  Volume: 402.625
  Hydrophobic surface: 519.108  Hydrophilic surface: 65.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.