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IFLAB-ZINC01792365

 MMsINC code: MMs01986560
Type: Neutral
Formula: C20H20BrN3O2
SMILES:   Brc1cc(C)c(NC(=O)C(NC(=O)C)Cc2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C20H20BrN3O2/c1-12-9-15(21)7-8-17(12)24-20(26)19(23-13(2)25)10-14-11-22-18-6-4-3-5-16(14)18/h3-9,11,19,22H,10H2,1-2H3,(H,23,25)(H,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.303 g/mol  logS: -5.13703  SlogP: 3.92469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306455  Sterimol/B1: 2.49421  Sterimol/B2: 2.5637  Sterimol/B3: 3.39288
  Sterimol/B4: 8.02129  Sterimol/L: 18.6683 
 
 Surface and Volume Properties
  Accessible surface: 610.298  Positive charged surface: 313.149  Negative charged surface: 293.811  Volume: 357.75
  Hydrophobic surface: 510.269  Hydrophilic surface: 100.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.