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PUBCHEM-ZINC05792497

 MMsINC code: MMs03387934
Type: Neutral
Formula: C19H21BrN2O3
SMILES:   Brc1cc(C(=O)N\N=C\c2ccc(OCCCCC)cc2)c(O)cc1
InChI:   InChI=1/C19H21BrN2O3/c1-2-3-4-11-25-16-8-5-14(6-9-16)13-21-22-19(24)17-12-15(20)7-10-18(17)23/h5-10,12-13,23H,2-4,11H2,1H3,(H,22,24)/b21-13+

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Potential Energy
Epot(MMFF94)=93.3879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.292 g/mol  logS: -5.87639  SlogP: 4.4876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00522185  Sterimol/B1: 2.38806  Sterimol/B2: 2.43539  Sterimol/B3: 2.91967
  Sterimol/B4: 7.19472  Sterimol/L: 22.7833 
 
 Surface and Volume Properties
  Accessible surface: 694.016  Positive charged surface: 399.951  Negative charged surface: 294.064  Volume: 353.625
  Hydrophobic surface: 550.88  Hydrophilic surface: 143.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.