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CHEMDIV-ZINC06738521

 MMsINC code: MMs01006816
Type: Neutral
Formula: C22H24FN3O4
SMILES:   Fc1ccc(N2CCN(CC2)C(=O)C2ON=C(C2)c2cccc(OC)c2OC)cc1
InChI:   InChI=1/C22H24FN3O4/c1-28-19-5-3-4-17(21(19)29-2)18-14-20(30-24-18)22(27)26-12-10-25(11-13-26)16-8-6-15(23)7-9-16/h3-9,20H,10-14H2,1-2H3/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.449 g/mol  logS: -4.28101  SlogP: 2.6847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521875  Sterimol/B1: 3.35663  Sterimol/B2: 3.9712  Sterimol/B3: 4.01328
  Sterimol/B4: 7.3398  Sterimol/L: 19.0682 
 
 Surface and Volume Properties
  Accessible surface: 670.858  Positive charged surface: 462.637  Negative charged surface: 208.221  Volume: 382
  Hydrophobic surface: 577.074  Hydrophilic surface: 93.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.