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PUBCHEM-ZINC02572485

 MMsINC code: MMs02903141
Type: Neutral
Formula: C18H18BrN3O2
SMILES:   Brc1cc(Nc2ncnc3c2cc(OCC)c(OCC)c3)ccc1
InChI:   InChI=1/C18H18BrN3O2/c1-3-23-16-9-14-15(10-17(16)24-4-2)20-11-21-18(14)22-13-7-5-6-12(19)8-13/h5-11H,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)=85.6352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.265 g/mol  logS: -5.91157  SlogP: 4.9333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228081  Sterimol/B1: 2.36895  Sterimol/B2: 3.01681  Sterimol/B3: 3.48276
  Sterimol/B4: 9.76299  Sterimol/L: 17.2988 
 
 Surface and Volume Properties
  Accessible surface: 630.503  Positive charged surface: 375.918  Negative charged surface: 249.307  Volume: 332.75
  Hydrophobic surface: 500.122  Hydrophilic surface: 130.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.