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ASINEX-ZINC02056426

 MMsINC code: MMs00261523
Type: Neutral
Formula: C22H22FN3O3
SMILES:   Fc1cc(ccc1)\C=N\NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCCCC
InChI:   InChI=1/C22H22FN3O3/c1-2-3-6-12-26-18-11-5-4-10-17(18)20(27)19(22(26)29)21(28)25-24-14-15-8-7-9-16(23)13-15/h4-5,7-11,13-14,27H,2-3,6,12H2,1H3,(H,25,28)/b24-14+

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Potential Energy
Epot(MMFF94)=94.2402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.434 g/mol  logS: -5.82698  SlogP: 3.7819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037876  Sterimol/B1: 2.27382  Sterimol/B2: 3.71592  Sterimol/B3: 3.74585
  Sterimol/B4: 10.378  Sterimol/L: 20.2471 
 
 Surface and Volume Properties
  Accessible surface: 696.899  Positive charged surface: 413.293  Negative charged surface: 283.605  Volume: 371.5
  Hydrophobic surface: 539.754  Hydrophilic surface: 157.145
 
 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.