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AURORAFEINCHEMIE-ZINC05093879

 MMsINC code: MMs00472294
Type: Neutral
Formula: C22H19FN2O3
SMILES:   Fc1cc(N2C(=O)C3C(C4N(CCC4)C3C(=O)c3ccccc3)C2=O)ccc1
InChI:   InChI=1/C22H19FN2O3/c23-14-8-4-9-15(12-14)25-21(27)17-16-10-5-11-24(16)19(18(17)22(25)28)20(26)13-6-2-1-3-7-13/h1-4,6-9,12,16-19H,5,10-11H2/t16-,17-,18-,19+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.403 g/mol  logS: -4.52343  SlogP: 2.6608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179153  Sterimol/B1: 2.39599  Sterimol/B2: 3.43518  Sterimol/B3: 4.23919
  Sterimol/B4: 10.1528  Sterimol/L: 13.4799 
 
 Surface and Volume Properties
  Accessible surface: 592.505  Positive charged surface: 343.136  Negative charged surface: 249.368  Volume: 344
  Hydrophobic surface: 522.898  Hydrophilic surface: 69.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.