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ASINEX-ZINC00864498

 MMsINC code: MMs00199059
Type: Neutral
Formula: C25H21FN2O5
SMILES:   Fc1ccc(cc1)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C25H21FN2O5/c1-32-19-10-7-17(12-20(19)33-2)22-21(23(29)16-5-8-18(26)9-6-16)24(30)25(31)28(22)14-15-4-3-11-27-13-15/h3-13,22,30H,14H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.45 g/mol  logS: -4.7681  SlogP: 4.3783  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.19767  Sterimol/B1: 2.52265  Sterimol/B2: 2.77228  Sterimol/B3: 5.8213
  Sterimol/B4: 9.50596  Sterimol/L: 15.963 
 
 Surface and Volume Properties
  Accessible surface: 658.95  Positive charged surface: 434.705  Negative charged surface: 224.245  Volume: 407.875
  Hydrophobic surface: 519.67  Hydrophilic surface: 139.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00199060
ASINEX-ZINC00864498


MMs00199061
ASINEX-ZINC00864498


MMs00199062
ASINEX-ZINC00864498