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CHEMDIV-ZINC06738520

 MMsINC code: MMs01006815
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-/m0/s1

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Potential Energy
Epot(MMFF94)=196.961 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: 0.0870589  Sterimol/B1: 2.80899  Sterimol/B2: 3.23685  Sterimol/B3: 4.52962
  Sterimol/B4: 8.1027  Sterimol/L: 17.1065 
 
 Surface and Volume Properties
  Accessible surface: 664.902  Positive charged surface: 458.494  Negative charged surface: 206.409  Volume: 382.25
  Hydrophobic surface: 576.882  Hydrophilic surface: 88.02
 
 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.