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ASINEX-ZINC01084296

 MMsINC code: MMs00228610
Type: Neutral
Formula: C25H20FN3O
SMILES:   Fc1ccc(N2C(c3c([nH]nc3-c3ccc(cc3)C)C2=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C25H20FN3O/c1-15-3-7-17(8-4-15)22-21-23(28-27-22)25(30)29(20-13-11-19(26)12-14-20)24(21)18-9-5-16(2)6-10-18/h3-14,24H,1-2H3,(H,27,28)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.453 g/mol  logS: -7.36614  SlogP: 5.67794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124716  Sterimol/B1: 2.87081  Sterimol/B2: 5.27928  Sterimol/B3: 6.05589
  Sterimol/B4: 6.25172  Sterimol/L: 16.6128 
 
 Surface and Volume Properties
  Accessible surface: 637.941  Positive charged surface: 349.454  Negative charged surface: 288.487  Volume: 376
  Hydrophobic surface: 535.012  Hydrophilic surface: 102.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.