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ENAMINE-ZINC05797823

 MMsINC code: MMs01640181
Type: Neutral
Formula: C21H22FN3O4
SMILES:   Fc1ccc(cc1)CNC(=O)CN1C(=O)C(NC1=O)(CC)c1ccc(OC)cc1
InChI:   InChI=1/C21H22FN3O4/c1-3-21(15-6-10-17(29-2)11-7-15)19(27)25(20(28)24-21)13-18(26)23-12-14-4-8-16(22)9-5-14/h4-11H,3,12-13H2,1-2H3,(H,23,26)(H,24,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.422 g/mol  logS: -4.6172  SlogP: 2.8857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066057  Sterimol/B1: 2.28386  Sterimol/B2: 2.75976  Sterimol/B3: 5.46795
  Sterimol/B4: 7.05791  Sterimol/L: 21.0512 
 
 Surface and Volume Properties
  Accessible surface: 658.07  Positive charged surface: 405.928  Negative charged surface: 252.142  Volume: 367.375
  Hydrophobic surface: 506.797  Hydrophilic surface: 151.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.