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PUBCHEM-ZINC04460629

 MMsINC code: MMs03122389
Type: Neutral
Formula: C22H19FN4O
SMILES:   Fc1ccc(cc1)-c1[nH]ncc1\C=C(\C(=O)NC(C)c1ccc(cc1)C)/C#N
InChI:   InChI=1/C22H19FN4O/c1-14-3-5-16(6-4-14)15(2)26-22(28)18(12-24)11-19-13-25-27-21(19)17-7-9-20(23)10-8-17/h3-11,13,15H,1-2H3,(H,25,27)(H,26,28)/b18-11-/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=91.0693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.419 g/mol  logS: -6.11902  SlogP: 4.4041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558546  Sterimol/B1: 3.3018  Sterimol/B2: 4.69994  Sterimol/B3: 5.19033
  Sterimol/B4: 5.30073  Sterimol/L: 19.5098 
 
 Surface and Volume Properties
  Accessible surface: 656.615  Positive charged surface: 357.08  Negative charged surface: 299.535  Volume: 359
  Hydrophobic surface: 494.168  Hydrophilic surface: 162.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.