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ASINEX-ZINC02056428

 MMsINC code: MMs00261524
Type: Neutral
Formula: C23H24FN3O3
SMILES:   Fc1cc(ccc1)\C=N\NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCCCCC
InChI:   InChI=1/C23H24FN3O3/c1-2-3-4-7-13-27-19-12-6-5-11-18(19)21(28)20(23(27)30)22(29)26-25-15-16-9-8-10-17(24)14-16/h5-6,8-12,14-15,28H,2-4,7,13H2,1H3,(H,26,29)/b25-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.461 g/mol  logS: -6.3422  SlogP: 4.172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369811  Sterimol/B1: 2.18561  Sterimol/B2: 2.99841  Sterimol/B3: 4.31011
  Sterimol/B4: 10.613  Sterimol/L: 21.3559 
 
 Surface and Volume Properties
  Accessible surface: 727.44  Positive charged surface: 440.173  Negative charged surface: 287.267  Volume: 391.375
  Hydrophobic surface: 572.178  Hydrophilic surface: 155.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.