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ANALYTICONDISCOVERY-ZINC05440244

 MMsINC code: MMs00038378
Type: Neutral
Formula: C24H23FN4O3
SMILES:   Fc1cc(ccc1)-c1nc(ncc1)NC1C2OCC(NC(=O)c3ccc(cc3)C)C2OC1
InChI:   InChI=1/C24H23FN4O3/c1-14-5-7-15(8-6-14)23(30)27-19-12-31-22-20(13-32-21(19)22)29-24-26-10-9-18(28-24)16-3-2-4-17(25)11-16/h2-11,19-22H,12-13H2,1H3,(H,27,30)(H,26,28,29)/t19-,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.471 g/mol  logS: -6.37345  SlogP: 2.96782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167682  Sterimol/B1: 3.18091  Sterimol/B2: 3.46825  Sterimol/B3: 3.86459
  Sterimol/B4: 7.56896  Sterimol/L: 23.4379 
 
 Surface and Volume Properties
  Accessible surface: 735.445  Positive charged surface: 461.53  Negative charged surface: 268.507  Volume: 401.875
  Hydrophobic surface: 627.283  Hydrophilic surface: 108.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.