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ANALYTICONDISCOVERY-ZINC08296188

 MMsINC code: MMs00039317
Type: Neutral
Formula: C24H21FN4O5
SMILES:   Fc1cc(ccc1)-c1nc(ncc1)NC1C2OCC(NC(=O)c3cc4OCOc4cc3)C2OC1
InChI:   InChI=1/C24H21FN4O5/c25-15-3-1-2-13(8-15)16-6-7-26-24(28-16)29-18-11-32-21-17(10-31-22(18)21)27-23(30)14-4-5-19-20(9-14)34-12-33-19/h1-9,17-18,21-22H,10-12H2,(H,27,30)(H,26,28,29)/t17-,18-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.453 g/mol  logS: -5.85463  SlogP: 2.3881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160685  Sterimol/B1: 2.52552  Sterimol/B2: 3.49666  Sterimol/B3: 3.78451
  Sterimol/B4: 8.18911  Sterimol/L: 24.5543 
 
 Surface and Volume Properties
  Accessible surface: 738.826  Positive charged surface: 477.111  Negative charged surface: 256.179  Volume: 408
  Hydrophobic surface: 577.554  Hydrophilic surface: 161.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.