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ASINEX-ZINC04866093

MMsINC code: MMs00389691

Type: Neutral
Formula: C22H19BrN2O
SMILES:   Brc1ccc(cc1)C1=NN(C(C1)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C22H19BrN2O/c1-26-20-13-9-17(10-14-20)22-15-21(16-7-11-18(23)12-8-16)24-25(22)19-5-3-2-4-6-19/h2-14,22H,15H2,1H3/t22-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=109.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.311 g/mol  logS: -6.32072  SlogP: 5.9089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153968  Sterimol/B1: 1.969  Sterimol/B2: 2.10827  Sterimol/B3: 6.26296
  Sterimol/B4: 9.75072  Sterimol/L: 16.8353 
 
 Surface and Volume Properties
  Accessible surface: 646.206  Positive charged surface: 346.11  Negative charged surface: 300.096  Volume: 362.375
  Hydrophobic surface: 625.218  Hydrophilic surface: 20.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.