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PUBCHEM-ZINC03795958

 MMsINC code: MMs03076419
Type: Neutral
Formula: C21H26FN3O4
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)c(OC)c1N1CC(CC1)C(NC)C
InChI:   InChI=1/C21H26FN3O4/c1-11(23-2)12-6-7-24(9-12)18-16(22)8-14-17(20(18)29-3)25(13-4-5-13)10-15(19(14)26)21(27)28/h8,10-13,23H,4-7,9H2,1-3H3,(H,27,28)/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.454 g/mol  logS: -3.39028  SlogP: 2.4021  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0718137  Sterimol/B1: 2.79349  Sterimol/B2: 3.82551  Sterimol/B3: 4.74876
  Sterimol/B4: 6.61348  Sterimol/L: 18.326 
 
 Surface and Volume Properties
  Accessible surface: 626.286  Positive charged surface: 454.088  Negative charged surface: 172.198  Volume: 375.25
  Hydrophobic surface: 416.077  Hydrophilic surface: 210.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.