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PUBCHEM-ZINC03644572

 MMsINC code: MMs03032466
Type: Neutral
Formula: C22H28FN3O4
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)c(OC)c1N1CC(CC1)C(NCC)C
InChI:   InChI=1/C22H28FN3O4/c1-4-24-12(2)13-7-8-25(10-13)19-17(23)9-15-18(21(19)30-3)26(14-5-6-14)11-16(20(15)27)22(28)29/h9,11-14,24H,4-8,10H2,1-3H3,(H,28,29)/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.481 g/mol  logS: -3.71749  SlogP: 2.7922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137016  Sterimol/B1: 2.02371  Sterimol/B2: 4.44007  Sterimol/B3: 6.02806
  Sterimol/B4: 7.5697  Sterimol/L: 17.0901 
 
 Surface and Volume Properties
  Accessible surface: 655.936  Positive charged surface: 461.325  Negative charged surface: 194.611  Volume: 393.5
  Hydrophobic surface: 431.656  Hydrophilic surface: 224.28
 
 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.