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PUBCHEM-ZINC05845104

 MMsINC code: MMs03413102
Type: Neutral
Formula: C20H24FN3O4
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)c(OCC)c1N1CC(NCC1)C
InChI:   InChI=1/C20H24FN3O4/c1-3-28-19-16-13(8-15(21)17(19)23-7-6-22-11(2)9-23)18(25)14(20(26)27)10-24(16)12-4-5-12/h8,10-12,22H,3-7,9H2,1-2H3,(H,26,27)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.427 g/mol  logS: -3.43939  SlogP: 2.1561  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0968608  Sterimol/B1: 2.12554  Sterimol/B2: 4.0388  Sterimol/B3: 4.31215
  Sterimol/B4: 8.9999  Sterimol/L: 15.8762 
 
 Surface and Volume Properties
  Accessible surface: 592.517  Positive charged surface: 400.107  Negative charged surface: 192.41  Volume: 356
  Hydrophobic surface: 360.744  Hydrophilic surface: 231.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.