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ASINEX-ZINC04853271

 MMsINC code: MMs00382866
Type: Neutral
Formula: C25H21N3O3
SMILES:   O(C)c1ccc(cc1)C(=O)N\C(=C/c1c2c([nH]c1)cccc2)\C(=O)Nc1ccccc1
InChI:   InChI=1/C25H21N3O3/c1-31-20-13-11-17(12-14-20)24(29)28-23(25(30)27-19-7-3-2-4-8-19)15-18-16-26-22-10-6-5-9-21(18)22/h2-16,26H,1H3,(H,27,30)(H,28,29)/b23-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.461 g/mol  logS: -6.20699  SlogP: 4.5861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219124  Sterimol/B1: 2.89752  Sterimol/B2: 3.55901  Sterimol/B3: 5.32886
  Sterimol/B4: 9.52403  Sterimol/L: 18.9445 
 
 Surface and Volume Properties
  Accessible surface: 689.543  Positive charged surface: 399.673  Negative charged surface: 283.433  Volume: 396.125
  Hydrophobic surface: 592.177  Hydrophilic surface: 97.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.