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AURORAFEINCHEMIE-ZINC06665286

 MMsINC code: MMs00477757
Type: Neutral
Formula: C19H18BrN3O
SMILES:   Brc1ccc(cc1)C(=O)\C(=C(/Nc1ncccc1)\CCCC)\C#N
InChI:   InChI=1/C19H18BrN3O/c1-2-3-6-17(23-18-7-4-5-12-22-18)16(13-21)19(24)14-8-10-15(20)11-9-14/h4-5,7-12H,2-3,6H2,1H3,(H,22,23)/b17-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.277 g/mol  logS: -5.622  SlogP: 5.10678  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.180713  Sterimol/B1: 2.13089  Sterimol/B2: 3.69337  Sterimol/B3: 5.9316
  Sterimol/B4: 10.4339  Sterimol/L: 14.632 
 
 Surface and Volume Properties
  Accessible surface: 624.26  Positive charged surface: 324.034  Negative charged surface: 300.226  Volume: 336.75
  Hydrophobic surface: 484.412  Hydrophilic surface: 139.848
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.