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CHEMDIV-ZINC06738548

 MMsINC code: MMs01006843
Type: Neutral
Formula: C22H24FN3O4
SMILES:   Fc1ccc(N2CCN(CC2)C(=O)C2ON=C(C2)c2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C22H24FN3O4/c1-28-19-8-3-15(13-20(19)29-2)18-14-21(30-24-18)22(27)26-11-9-25(10-12-26)17-6-4-16(23)5-7-17/h3-8,13,21H,9-12,14H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.859 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: 0.0461174  Sterimol/B1: 1.969  Sterimol/B2: 2.81509  Sterimol/B3: 4.78226
  Sterimol/B4: 7.65329  Sterimol/L: 20.4182 
 
 Surface and Volume Properties
  Accessible surface: 687.01  Positive charged surface: 467.574  Negative charged surface: 219.436  Volume: 382
  Hydrophobic surface: 581.718  Hydrophilic surface: 105.292
 
 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.