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IBS-ZINC05209017

 MMsINC code: MMs01931036
Type: Neutral
Formula: C24H24FN3O2
SMILES:   Fc1ccc(cc1)C(CCNC(=O)CCn1c2c(nc1C)cccc2)c1occc1
InChI:   InChI=1/C24H24FN3O2/c1-17-27-21-5-2-3-6-22(21)28(17)15-13-24(29)26-14-12-20(23-7-4-16-30-23)18-8-10-19(25)11-9-18/h2-11,16,20H,12-15H2,1H3,(H,26,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.473 g/mol  logS: -5.46552  SlogP: 5.07172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847932  Sterimol/B1: 2.07173  Sterimol/B2: 3.37276  Sterimol/B3: 6.04466
  Sterimol/B4: 8.8363  Sterimol/L: 19.5775 
 
 Surface and Volume Properties
  Accessible surface: 719.52  Positive charged surface: 409.233  Negative charged surface: 310.287  Volume: 391.875
  Hydrophobic surface: 642.942  Hydrophilic surface: 76.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.