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PUBCHEM-ZINC02079551

 MMsINC code: MMs02870419
Type: Neutral
Formula: C21H21BrN2O2
SMILES:   Brc1cc(c2nc(cc(c2c1)C(=O)NCCCOC)-c1ccccc1)C
InChI:   InChI=1/C21H21BrN2O2/c1-14-11-16(22)12-17-18(21(25)23-9-6-10-26-2)13-19(24-20(14)17)15-7-4-3-5-8-15/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=86.4258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.315 g/mol  logS: -6.11  SlogP: 4.73902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00978156  Sterimol/B1: 2.40146  Sterimol/B2: 2.5956  Sterimol/B3: 6.31332
  Sterimol/B4: 9.32086  Sterimol/L: 17.5045 
 
 Surface and Volume Properties
  Accessible surface: 672.524  Positive charged surface: 388.483  Negative charged surface: 273.138  Volume: 365.125
  Hydrophobic surface: 611.327  Hydrophilic surface: 61.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.