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CHEMBRIDGE-ZINC02891141

 MMsINC code: MMs00736793
Type: Neutral
Formula: C21H22FN3O4
SMILES:   Fc1ccc(NC(=O)CC2N(CCOC)C(=O)N(C2=O)c2cc(ccc2)C)cc1
InChI:   InChI=1/C21H22FN3O4/c1-14-4-3-5-17(12-14)25-20(27)18(24(21(25)28)10-11-29-2)13-19(26)23-16-8-6-15(22)7-9-16/h3-9,12,18H,10-11,13H2,1-2H3,(H,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.422 g/mol  logS: -4.54225  SlogP: 2.94652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808542  Sterimol/B1: 2.98091  Sterimol/B2: 3.42159  Sterimol/B3: 4.74836
  Sterimol/B4: 9.61316  Sterimol/L: 17.7379 
 
 Surface and Volume Properties
  Accessible surface: 673.649  Positive charged surface: 441.372  Negative charged surface: 232.277  Volume: 366.875
  Hydrophobic surface: 596.904  Hydrophilic surface: 76.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.