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PUBCHEM-ZINC03033753

 MMsINC code: MMs02983553
Type: Neutral
Formula: C20H23FN4O3
SMILES:   Fc1ccccc1CC=1C(=Nc2n(ncc2C(=O)NCC(OC)OC)C=1C)C
InChI:   InChI=1/C20H23FN4O3/c1-12-15(9-14-7-5-6-8-17(14)21)13(2)25-19(24-12)16(10-23-25)20(26)22-11-18(27-3)28-4/h5-8,10,18H,9,11H2,1-4H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.427 g/mol  logS: -3.66284  SlogP: 2.95057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723004  Sterimol/B1: 2.21588  Sterimol/B2: 2.21936  Sterimol/B3: 6.04537
  Sterimol/B4: 7.0664  Sterimol/L: 18.1651 
 
 Surface and Volume Properties
  Accessible surface: 651.889  Positive charged surface: 457.072  Negative charged surface: 194.817  Volume: 360.875
  Hydrophobic surface: 569.684  Hydrophilic surface: 82.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.