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ANALYTICONDISCOVERY-ZINC08296180

 MMsINC code: MMs00039315
Type: Neutral
Formula: C24H23FN4O4
SMILES:   Fc1cc(ccc1)-c1nc(ncc1)NC1C2OCC(NC(=O)COc3ccccc3)C2OC1
InChI:   InChI=1/C24H23FN4O4/c25-16-6-4-5-15(11-16)18-9-10-26-24(28-18)29-20-13-33-22-19(12-32-23(20)22)27-21(30)14-31-17-7-2-1-3-8-17/h1-11,19-20,22-23H,12-14H2,(H,27,30)(H,26,28,29)/t19-,20-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.47 g/mol  logS: -5.97635  SlogP: 2.4246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140987  Sterimol/B1: 3.52017  Sterimol/B2: 3.79064  Sterimol/B3: 3.82031
  Sterimol/B4: 6.88023  Sterimol/L: 25.1392 
 
 Surface and Volume Properties
  Accessible surface: 762.004  Positive charged surface: 484.268  Negative charged surface: 272.454  Volume: 410.25
  Hydrophobic surface: 635.37  Hydrophilic surface: 126.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.