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PUBCHEM-ZINC00607947

 MMsINC code: MMs02711688
Type: Neutral
Formula: C22H20FN3O2
SMILES:   Fc1cc2N(C)C(CN=C(c2cc1)c1ccccc1)CNC(=O)c1ccoc1
InChI:   InChI=1/C22H20FN3O2/c1-26-18(13-25-22(27)16-9-10-28-14-16)12-24-21(15-5-3-2-4-6-15)19-8-7-17(23)11-20(19)26/h2-11,14,18H,12-13H2,1H3,(H,25,27)/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.419 g/mol  logS: -5.46281  SlogP: 3.5045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123769  Sterimol/B1: 3.19366  Sterimol/B2: 5.39719  Sterimol/B3: 5.60886
  Sterimol/B4: 6.91578  Sterimol/L: 16.3601 
 
 Surface and Volume Properties
  Accessible surface: 608.916  Positive charged surface: 330.644  Negative charged surface: 278.272  Volume: 355.125
  Hydrophobic surface: 548.53  Hydrophilic surface: 60.386
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.