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IFLAB-ZINC04568867

 MMsINC code: MMs02059487
Type: Ionized
Formula: C21H25FN3O3+
SMILES:   Fc1cc(ccc1)C(=O)NCC([NH+]1CCN(CC1)C)c1cc2OCOc2cc1
InChI:   InChI=1/C21H24FN3O3/c1-24-7-9-25(10-8-24)18(15-5-6-19-20(12-15)28-14-27-19)13-23-21(26)16-3-2-4-17(22)11-16/h2-6,11-12,18H,7-10,13-14H2,1H3,(H,23,26)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.447 g/mol  logS: -3.46922  SlogP: 0.9513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112931  Sterimol/B1: 2.11138  Sterimol/B2: 3.49952  Sterimol/B3: 4.30482
  Sterimol/B4: 10.201  Sterimol/L: 17.6457 
 
 Surface and Volume Properties
  Accessible surface: 641.609  Positive charged surface: 464.681  Negative charged surface: 176.927  Volume: 367.625
  Hydrophobic surface: 554.11  Hydrophilic surface: 87.499
 
 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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Parent related molecule:


MMs02059486
IFLAB-ZINC04568867