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CHEMBRIDGE-ZINC01148061

 MMsINC code: MMs00671795
Type: Neutral
Formula: C22H17FN4O3
SMILES:   Fc1ccc(cc1)C(=O)Nc1n(ncc1C(=O)NCc1occc1)-c1ccccc1
InChI:   InChI=1/C22H17FN4O3/c23-16-10-8-15(9-11-16)21(28)26-20-19(22(29)24-13-18-7-4-12-30-18)14-25-27(20)17-5-2-1-3-6-17/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)=112.113 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: 0.0513161  Sterimol/B1: 2.8939  Sterimol/B2: 2.98882  Sterimol/B3: 3.83406
  Sterimol/B4: 10.2001  Sterimol/L: 17.2832 
 
 Surface and Volume Properties
  Accessible surface: 668.553  Positive charged surface: 354  Negative charged surface: 314.553  Volume: 368.125
  Hydrophobic surface: 576.288  Hydrophilic surface: 92.265
 
 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.