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ASINEX-ZINC00759619

 MMsINC code: MMs00157617
Type: Neutral
Formula: C24H21N3O3
SMILES:   O=C(C)c1cc(NC(=O)/C(/NC(=O)c2ccc(cc2)C)=C/c2cccnc2)ccc1
InChI:   InChI=1/C24H21N3O3/c1-16-8-10-19(11-9-16)23(29)27-22(13-18-5-4-12-25-15-18)24(30)26-21-7-3-6-20(14-21)17(2)28/h3-15H,1-2H3,(H,26,30)(H,27,29)/b22-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -5.39476  SlogP: 4.00222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413293  Sterimol/B1: 3.45056  Sterimol/B2: 3.80915  Sterimol/B3: 3.82924
  Sterimol/B4: 7.99351  Sterimol/L: 18.8675 
 
 Surface and Volume Properties
  Accessible surface: 683.757  Positive charged surface: 410.085  Negative charged surface: 273.672  Volume: 387.125
  Hydrophobic surface: 576.455  Hydrophilic surface: 107.302
 
 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.