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IBS-ZINC02216756

 MMsINC code: MMs01805816
Type: Neutral
Formula: C22H20FN3O
SMILES:   Fc1ccc(cc1)C1CC(=O)c2c(nc(nc2)Nc2cc(cc(c2)C)C)C1
InChI:   InChI=1/C22H20FN3O/c1-13-7-14(2)9-18(8-13)25-22-24-12-19-20(26-22)10-16(11-21(19)27)15-3-5-17(23)6-4-15/h3-9,12,16H,10-11H2,1-2H3,(H,24,25,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.42 g/mol  logS: -5.98017  SlogP: 4.88881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386551  Sterimol/B1: 2.28685  Sterimol/B2: 3.3599  Sterimol/B3: 4.15635
  Sterimol/B4: 6.96316  Sterimol/L: 19.4187 
 
 Surface and Volume Properties
  Accessible surface: 624.483  Positive charged surface: 384.994  Negative charged surface: 239.489  Volume: 349.125
  Hydrophobic surface: 538.399  Hydrophilic surface: 86.084
 
 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.