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CHEMDIV-ZINC06872981

 MMsINC code: MMs01050230
Type: Neutral
Formula: C20H22FN5O4
SMILES:   Fc1ccccc1-c1noc(c1)C(=O)Nc1c(n(nc1C)CC(=O)NCCOC)C
InChI:   InChI=1/C20H22FN5O4/c1-12-19(13(2)26(24-12)11-18(27)22-8-9-29-3)23-20(28)17-10-16(25-30-17)14-6-4-5-7-15(14)21/h4-7,10H,8-9,11H2,1-3H3,(H,22,27)(H,23,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.425 g/mol  logS: -4.11634  SlogP: 2.57534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234411  Sterimol/B1: 2.22824  Sterimol/B2: 2.52639  Sterimol/B3: 3.79841
  Sterimol/B4: 7.65806  Sterimol/L: 23.88 
 
 Surface and Volume Properties
  Accessible surface: 723.114  Positive charged surface: 476  Negative charged surface: 247.114  Volume: 379.75
  Hydrophobic surface: 590.189  Hydrophilic surface: 132.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.