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COMGENEX-ZINC06774148

MMsINC code: MMs01206165

Type: Neutral
Formula: C20H21BrN4O
SMILES:   Brc1cc(ccc1)-c1nc(NCCC(=O)NC(C)C)c2c(n1)cccc2
InChI:   InChI=1/C20H21BrN4O/c1-13(2)23-18(26)10-11-22-20-16-8-3-4-9-17(16)24-19(25-20)14-6-5-7-15(21)12-14/h3-9,12-13H,10-11H2,1-2H3,(H,23,26)(H,22,24,25)

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Potential Energy
Epot(MMFF94)=48.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.319 g/mol  logS: -6.7271  SlogP: 4.3859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207337  Sterimol/B1: 2.49777  Sterimol/B2: 4.13021  Sterimol/B3: 6.90066
  Sterimol/B4: 7.71963  Sterimol/L: 16.7839 
 
 Surface and Volume Properties
  Accessible surface: 682.404  Positive charged surface: 372.905  Negative charged surface: 297.951  Volume: 365.125
  Hydrophobic surface: 554.074  Hydrophilic surface: 128.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.