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IBS-ZINC02115885

 MMsINC code: MMs01788697
Type: Neutral
Formula: C26H20FN3O
SMILES:   Fc1ccc(cc1)CCNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccccc1
InChI:   InChI=1/C26H20FN3O/c27-19-12-10-17(11-13-19)14-15-28-26(31)23-16-21-20-8-4-5-9-22(20)29-25(21)24(30-23)18-6-2-1-3-7-18/h1-13,16,29H,14-15H2,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.464 g/mol  logS: -7.0819  SlogP: 5.49467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292004  Sterimol/B1: 2.54619  Sterimol/B2: 3.57358  Sterimol/B3: 3.68015
  Sterimol/B4: 11.3637  Sterimol/L: 20.4286 
 
 Surface and Volume Properties
  Accessible surface: 704.094  Positive charged surface: 366.286  Negative charged surface: 321.694  Volume: 393.125
  Hydrophobic surface: 634.701  Hydrophilic surface: 69.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.