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PUBCHEM-ZINC03799904

 MMsINC code: MMs03076602
Type: Neutral
Formula: C24H28FN3O4
SMILES:   Fc1ccc(cc1)-c1c2c(nc(C(C)C)c1\C=C\C(O)CC(O)CC(O)=O)n(nc2C)C
InChI:   InChI=1/C24H28FN3O4/c1-13(2)23-19(10-9-17(29)11-18(30)12-20(31)32)22(15-5-7-16(25)8-6-15)21-14(3)27-28(4)24(21)26-23/h5-10,13,17-18,29-30H,11-12H2,1-4H3,(H,31,32)/b10-9+/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.503 g/mol  logS: -5.44604  SlogP: 4.16522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799272  Sterimol/B1: 3.04691  Sterimol/B2: 4.24663  Sterimol/B3: 4.65068
  Sterimol/B4: 9.21913  Sterimol/L: 18.7764 
 
 Surface and Volume Properties
  Accessible surface: 717.609  Positive charged surface: 475.014  Negative charged surface: 237.859  Volume: 417.5
  Hydrophobic surface: 501.158  Hydrophilic surface: 216.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03076603
PUBCHEM-ZINC03799904