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IBS-ZINC05209022

 MMsINC code: MMs01931037
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8112 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: 0.0641207  Sterimol/B1: 2.99274  Sterimol/B2: 3.10399  Sterimol/B3: 5.69859
  Sterimol/B4: 7.56667  Sterimol/L: 19.4893 
 
 Surface and Volume Properties
  Accessible surface: 717.107  Positive charged surface: 408.662  Negative charged surface: 308.445  Volume: 395
  Hydrophobic surface: 641.208  Hydrophilic surface: 75.899
 
 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.