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PUBCHEM-ZINC06415694

 MMsINC code: MMs03716748
Type: Neutral
Formula: C18H20BrN3O
SMILES:   Brc1cc(-c2c(CCC)c(nc(N)c2C#N)C)c(OCC)cc1
InChI:   InChI=1/C18H20BrN3O/c1-4-6-13-11(3)22-18(21)15(10-20)17(13)14-9-12(19)7-8-16(14)23-5-2/h7-9H,4-6H2,1-3H3,(H2,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.282 g/mol  logS: -5.90847  SlogP: 4.62457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.47491  Sterimol/B1: 2.43976  Sterimol/B2: 3.82673  Sterimol/B3: 6.6282
  Sterimol/B4: 9.23328  Sterimol/L: 11.5415 
 
 Surface and Volume Properties
  Accessible surface: 586.195  Positive charged surface: 331.736  Negative charged surface: 254.208  Volume: 332
  Hydrophobic surface: 406.336  Hydrophilic surface: 179.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.