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PUBCHEM-ZINC05834411

 MMsINC code: MMs03407190
Type: Neutral
Formula: C20H23F2N3O3
SMILES:   Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(CC1)C(N)(C)C)C1CC1
InChI:   InChI=1/C20H23F2N3O3/c1-20(2,23)10-5-6-24(8-10)17-14(21)7-12-16(15(17)22)25(11-3-4-11)9-13(18(12)26)19(27)28/h7,9-11H,3-6,8,23H2,1-2H3,(H,27,28)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.418 g/mol  logS: -3.88651  SlogP: 2.662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0737269  Sterimol/B1: 4.03442  Sterimol/B2: 4.16336  Sterimol/B3: 5.1408
  Sterimol/B4: 5.40342  Sterimol/L: 16.9838 
 
 Surface and Volume Properties
  Accessible surface: 607.69  Positive charged surface: 399.855  Negative charged surface: 207.835  Volume: 352.125
  Hydrophobic surface: 355.216  Hydrophilic surface: 252.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.