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PUBCHEM-ZINC03826253

 MMsINC code: MMs03077329
Type: Neutral
Formula: C21H24FN3O4
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)c(OC)c1N1CC2C(NCCC2)C1
InChI:   InChI=1/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.438 g/mol  logS: -3.41368  SlogP: 2.1561  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0604823  Sterimol/B1: 2.8949  Sterimol/B2: 3.05626  Sterimol/B3: 4.56501
  Sterimol/B4: 7.54169  Sterimol/L: 16.5399 
 
 Surface and Volume Properties
  Accessible surface: 600.797  Positive charged surface: 432.221  Negative charged surface: 168.575  Volume: 362.25
  Hydrophobic surface: 406.926  Hydrophilic surface: 193.871
 
 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.