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ANALYTICONDISCOVERY-ZINC04260138

 MMsINC code: MMs00034267
Type: Neutral
Formula: C22H19FN4O3
SMILES:   Fc1ccc(cc1)CC1NC(=O)C2N(CCN(C2)C(=O)c2ccc(cc2)C#N)C1=O
InChI:   InChI=1/C22H19FN4O3/c23-17-7-3-14(4-8-17)11-18-22(30)27-10-9-26(13-19(27)20(28)25-18)21(29)16-5-1-15(12-24)2-6-16/h1-8,18-19H,9-11,13H2,(H,25,28)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.417 g/mol  logS: -4.43713  SlogP: 1.09145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632488  Sterimol/B1: 2.97059  Sterimol/B2: 3.85196  Sterimol/B3: 5.32153
  Sterimol/B4: 7.32513  Sterimol/L: 16.2758 
 
 Surface and Volume Properties
  Accessible surface: 630.494  Positive charged surface: 350.261  Negative charged surface: 280.233  Volume: 363.125
  Hydrophobic surface: 432.92  Hydrophilic surface: 197.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.