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IFLAB-ZINC04568626

 MMsINC code: MMs02059205
Type: Ionized
Formula: C20H21F2N2O4+
SMILES:   Fc1cccc(F)c1C(=O)NCC([NH+]1CCOCC1)c1cc2OCOc2cc1
InChI:   InChI=1/C20H20F2N2O4/c21-14-2-1-3-15(22)19(14)20(25)23-11-16(24-6-8-26-9-7-24)13-4-5-17-18(10-13)28-12-27-17/h1-5,10,16H,6-9,11-12H2,(H,23,25)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.394 g/mol  logS: -4.00895  SlogP: 1.1752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10245  Sterimol/B1: 3.16258  Sterimol/B2: 3.5418  Sterimol/B3: 4.47222
  Sterimol/B4: 6.9337  Sterimol/L: 17.7588 
 
 Surface and Volume Properties
  Accessible surface: 601.751  Positive charged surface: 417.842  Negative charged surface: 183.909  Volume: 346.875
  Hydrophobic surface: 506.977  Hydrophilic surface: 94.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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MMs02059204
IFLAB-ZINC04568626