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ASINEX-ZINC00794085

 MMsINC code: MMs00166066
Type: Neutral
Formula: C20H18FN3O3
SMILES:   Fc1cc2c3N(C(=O)C(C(=O)Nc4ncccc4C)=C2O)C(CCc3c1)C
InChI:   InChI=1/C20H18FN3O3/c1-10-4-3-7-22-18(10)23-19(26)15-17(25)14-9-13(21)8-12-6-5-11(2)24(16(12)14)20(15)27/h3-4,7-9,11,25H,5-6H2,1-2H3,(H,22,23,26)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.38 g/mol  logS: -4.01072  SlogP: 3.11819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825607  Sterimol/B1: 2.27717  Sterimol/B2: 4.88742  Sterimol/B3: 6.11
  Sterimol/B4: 6.31926  Sterimol/L: 16.2781 
 
 Surface and Volume Properties
  Accessible surface: 587.562  Positive charged surface: 370.217  Negative charged surface: 217.345  Volume: 328.125
  Hydrophobic surface: 476.952  Hydrophilic surface: 110.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.