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CHEMBRIDGE-ZINC00752785

 MMsINC code: MMs00643137
Type: Neutral
Formula: C22H17FN4O3
SMILES:   Fc1cc(ccc1)C(=O)Nc1n(ncc1C(=O)NCc1occc1)-c1ccccc1
InChI:   InChI=1/C22H17FN4O3/c23-16-7-4-6-15(12-16)21(28)26-20-19(22(29)24-13-18-10-5-11-30-18)14-25-27(20)17-8-2-1-3-9-17/h1-12,14H,13H2,(H,24,29)(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.401 g/mol  logS: -5.78062  SlogP: 4.0531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520805  Sterimol/B1: 2.88619  Sterimol/B2: 2.99734  Sterimol/B3: 3.84758
  Sterimol/B4: 9.95176  Sterimol/L: 17.291 
 
 Surface and Volume Properties
  Accessible surface: 668.807  Positive charged surface: 352.613  Negative charged surface: 316.194  Volume: 369
  Hydrophobic surface: 576.259  Hydrophilic surface: 92.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.