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AURORAFEINCHEMIE-ZINC05092453

 MMsINC code: MMs00472272
Type: Neutral
Formula: C22H19FN2O3
SMILES:   Fc1ccc(N2C(=O)C3C(C4N(CCC4)C3C(=O)c3ccccc3)C2=O)cc1
InChI:   InChI=1/C22H19FN2O3/c23-14-8-10-15(11-9-14)25-21(27)17-16-7-4-12-24(16)19(18(17)22(25)28)20(26)13-5-2-1-3-6-13/h1-3,5-6,8-11,16-19H,4,7,12H2/t16-,17-,18-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=103.826 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: 0.177477  Sterimol/B1: 2.39394  Sterimol/B2: 3.428  Sterimol/B3: 4.25749
  Sterimol/B4: 10.1474  Sterimol/L: 13.7483 
 
 Surface and Volume Properties
  Accessible surface: 590.391  Positive charged surface: 342.728  Negative charged surface: 247.663  Volume: 343.75
  Hydrophobic surface: 520.784  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.