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IBS-ZINC02410271

 MMsINC code: MMs01854975
Type: Neutral
Formula: C20H22FN3O2
SMILES:   Fc1ccc(cc1)C1CC(=O)c2c(nc(nc2)NC(=O)C(CC)CC)C1
InChI:   InChI=1/C20H22FN3O2/c1-3-12(4-2)19(26)24-20-22-11-16-17(23-20)9-14(10-18(16)25)13-5-7-15(21)8-6-13/h5-8,11-12,14H,3-4,9-10H2,1-2H3,(H,22,23,24,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.413 g/mol  logS: -5.05544  SlogP: 3.90307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042797  Sterimol/B1: 2.39853  Sterimol/B2: 3.31521  Sterimol/B3: 4.33526
  Sterimol/B4: 7.82179  Sterimol/L: 18.4094 
 
 Surface and Volume Properties
  Accessible surface: 617.412  Positive charged surface: 401.382  Negative charged surface: 216.03  Volume: 335.75
  Hydrophobic surface: 477.35  Hydrophilic surface: 140.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.