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CHEMBRIDGE-ZINC00951934

 MMsINC code: MMs00647979
Type: Neutral
Formula: C18H19BrN4
SMILES:   Brc1cc2c(ncnc2Nc2ccc(N(CC)CC)cc2)cc1
InChI:   InChI=1/C18H19BrN4/c1-3-23(4-2)15-8-6-14(7-9-15)22-18-16-11-13(19)5-10-17(16)20-12-21-18/h5-12H,3-4H2,1-2H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.282 g/mol  logS: -5.73822  SlogP: 4.9821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246335  Sterimol/B1: 2.47597  Sterimol/B2: 3.32294  Sterimol/B3: 3.3615
  Sterimol/B4: 6.89048  Sterimol/L: 16.5629 
 
 Surface and Volume Properties
  Accessible surface: 591.779  Positive charged surface: 338.828  Negative charged surface: 246.946  Volume: 329.25
  Hydrophobic surface: 461.841  Hydrophilic surface: 129.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.