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COMGENEX-ZINC01094923

 MMsINC code: MMs01128745
Type: Neutral
Formula: C18H16FN3O
SMILES:   Fc1ccc(cc1)-c1nc(N2CCOCC2)c2c(n1)cccc2
InChI:   InChI=1/C18H16FN3O/c19-14-7-5-13(6-8-14)17-20-16-4-2-1-3-15(16)18(21-17)22-9-11-23-12-10-22/h1-8H,9-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.344 g/mol  logS: -5.64521  SlogP: 3.2725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785039  Sterimol/B1: 3.36177  Sterimol/B2: 3.57787  Sterimol/B3: 3.57848
  Sterimol/B4: 8.47472  Sterimol/L: 13.6372 
 
 Surface and Volume Properties
  Accessible surface: 537.073  Positive charged surface: 336.826  Negative charged surface: 192.094  Volume: 290.125
  Hydrophobic surface: 487.874  Hydrophilic surface: 49.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.