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ANALYTICONDISCOVERY-ZINC08299661

 MMsINC code: MMs00041059
Type: Neutral
Formula: C23H23FN4O4
SMILES:   Fc1ccccc1-c1cc2c(NC(=O)C3N(CCC3NC(=O)N3CCOCC3)C2=O)cc1
InChI:   InChI=1/C23H23FN4O4/c24-17-4-2-1-3-15(17)14-5-6-18-16(13-14)22(30)28-8-7-19(20(28)21(29)25-18)26-23(31)27-9-11-32-12-10-27/h1-6,13,19-20H,7-12H2,(H,25,29)(H,26,31)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.459 g/mol  logS: -5.0472  SlogP: 2.0697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799025  Sterimol/B1: 2.64794  Sterimol/B2: 4.86534  Sterimol/B3: 5.85083
  Sterimol/B4: 6.09715  Sterimol/L: 19.9605 
 
 Surface and Volume Properties
  Accessible surface: 691.463  Positive charged surface: 456.794  Negative charged surface: 229.595  Volume: 390.75
  Hydrophobic surface: 556.724  Hydrophilic surface: 134.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.