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CHEMDIV-ZINC01738409

 MMsINC code: MMs00867535
Type: Neutral
Formula: C21H21BrN2O4
SMILES:   Brc1ccc(OCC(=O)NC(Cc2c3c([nH]c2)cccc3)C(OCC)=O)cc1
InChI:   InChI=1/C21H21BrN2O4/c1-2-27-21(26)19(11-14-12-23-18-6-4-3-5-17(14)18)24-20(25)13-28-16-9-7-15(22)8-10-16/h3-10,12,19,23H,2,11,13H2,1H3,(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.313 g/mol  logS: -5.55287  SlogP: 3.59977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088512  Sterimol/B1: 2.41077  Sterimol/B2: 3.73293  Sterimol/B3: 3.79488
  Sterimol/B4: 10.4359  Sterimol/L: 18.6645 
 
 Surface and Volume Properties
  Accessible surface: 698.592  Positive charged surface: 375.28  Negative charged surface: 320.702  Volume: 382
  Hydrophobic surface: 560.759  Hydrophilic surface: 137.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.