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IBS-ZINC04747425

 MMsINC code: MMs01891677
Type: Neutral
Formula: C22H20FN3O
SMILES:   Fc1ccc(cc1)C1CC(=O)c2c(nc(nc2)Nc2ccc(cc2C)C)C1
InChI:   InChI=1/C22H20FN3O/c1-13-3-8-19(14(2)9-13)25-22-24-12-18-20(26-22)10-16(11-21(18)27)15-4-6-17(23)7-5-15/h3-9,12,16H,10-11H2,1-2H3,(H,24,25,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.42 g/mol  logS: -5.66672  SlogP: 4.88881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366306  Sterimol/B1: 3.73351  Sterimol/B2: 3.85037  Sterimol/B3: 4.09821
  Sterimol/B4: 5.86733  Sterimol/L: 19.9242 
 
 Surface and Volume Properties
  Accessible surface: 626.864  Positive charged surface: 378.497  Negative charged surface: 248.366  Volume: 346
  Hydrophobic surface: 550.297  Hydrophilic surface: 76.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.