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PUBCHEM-ZINC05838737

 MMsINC code: MMs03409513
Type: Neutral
Formula: C20H24FN3O4
SMILES:   Fc1cc2c3N(C=C(C(O)=O)C2=O)C(COc3c1N1CCN(CC1)CCC)C
InChI:   InChI=1/C20H24FN3O4/c1-3-4-22-5-7-23(8-6-22)17-15(21)9-13-16-19(17)28-11-12(2)24(16)10-14(18(13)25)20(26)27/h9-10,12H,3-8,11H2,1-2H3,(H,26,27)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.427 g/mol  logS: -3.36857  SlogP: 2.1098  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0434569  Sterimol/B1: 2.8304  Sterimol/B2: 4.46915  Sterimol/B3: 5.08763
  Sterimol/B4: 5.38857  Sterimol/L: 18.9693 
 
 Surface and Volume Properties
  Accessible surface: 622.661  Positive charged surface: 455.772  Negative charged surface: 166.889  Volume: 351.375
  Hydrophobic surface: 434.229  Hydrophilic surface: 188.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.