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ASINEX-ZINC00811408

 MMsINC code: MMs00175513
Type: Neutral
Formula: C20H18FN3O3
SMILES:   Fc1ccccc1\C=N\NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCC
InChI:   InChI=1/C20H18FN3O3/c1-2-11-24-16-10-6-4-8-14(16)18(25)17(20(24)27)19(26)23-22-12-13-7-3-5-9-15(13)21/h3-10,12,25H,2,11H2,1H3,(H,23,26)/b22-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.38 g/mol  logS: -4.79654  SlogP: 3.0017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413756  Sterimol/B1: 2.24261  Sterimol/B2: 3.63877  Sterimol/B3: 3.7498
  Sterimol/B4: 9.16683  Sterimol/L: 18.2388 
 
 Surface and Volume Properties
  Accessible surface: 628.857  Positive charged surface: 366.347  Negative charged surface: 262.51  Volume: 337
  Hydrophobic surface: 474.59  Hydrophilic surface: 154.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.