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ASINEX-ZINC00727196

 MMsINC code: MMs00155382
Type: Neutral
Formula: C25H21FN4O3
SMILES:   Fc1ccccc1C(=O)Nc1n(ncc1C(=O)Nc1ccc(OCC)cc1)-c1ccccc1
InChI:   InChI=1/C25H21FN4O3/c1-2-33-19-14-12-17(13-15-19)28-25(32)21-16-27-30(18-8-4-3-5-9-18)23(21)29-24(31)20-10-6-7-11-22(20)26/h3-16H,2H2,1H3,(H,28,32)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.466 g/mol  logS: -6.4626  SlogP: 4.9147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414542  Sterimol/B1: 3.16616  Sterimol/B2: 4.19643  Sterimol/B3: 6.28095
  Sterimol/B4: 6.98608  Sterimol/L: 20.1518 
 
 Surface and Volume Properties
  Accessible surface: 728.882  Positive charged surface: 425.421  Negative charged surface: 303.461  Volume: 414.875
  Hydrophobic surface: 633.367  Hydrophilic surface: 95.515
 
 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.