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CHEMBRIDGE-ZINC01230741

 MMsINC code: MMs00692327
Type: Neutral
Formula: C20H18BrN3O
SMILES:   Brc1cc2c([nH]c(C(=O)NN=C3CCCC3)c2-c2ccccc2)cc1
InChI:   InChI=1/C20H18BrN3O/c21-14-10-11-17-16(12-14)18(13-6-2-1-3-7-13)19(22-17)20(25)24-23-15-8-4-5-9-15/h1-3,6-7,10-12,22H,4-5,8-9H2,(H,24,25)

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Potential Energy
Epot(MMFF94)=84.2587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.288 g/mol  logS: -6.34486  SlogP: 5.2572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398484  Sterimol/B1: 2.48662  Sterimol/B2: 3.41222  Sterimol/B3: 3.49147
  Sterimol/B4: 10.3338  Sterimol/L: 17.3267 
 
 Surface and Volume Properties
  Accessible surface: 634.914  Positive charged surface: 334.106  Negative charged surface: 296.123  Volume: 343.125
  Hydrophobic surface: 562.582  Hydrophilic surface: 72.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.