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ASINEX-ZINC00920304

 MMsINC code: MMs00220717
Type: Neutral
Formula: C18H15BrN2O
SMILES:   Brc1ccc(NC(=O)c2cc(nc3c2cc(cc3)C)C)cc1
InChI:   InChI=1/C18H15BrN2O/c1-11-3-8-17-15(9-11)16(10-12(2)20-17)18(22)21-14-6-4-13(19)5-7-14/h3-10H,1-2H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.235 g/mol  logS: -5.82111  SlogP: 4.86644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221885  Sterimol/B1: 1.969  Sterimol/B2: 2.42457  Sterimol/B3: 2.99691
  Sterimol/B4: 9.82273  Sterimol/L: 16.1591 
 
 Surface and Volume Properties
  Accessible surface: 570.23  Positive charged surface: 278.526  Negative charged surface: 286.112  Volume: 304.5
  Hydrophobic surface: 524.686  Hydrophilic surface: 45.544
 
 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.