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ANALYTICONDISCOVERY-ZINC04270903

 MMsINC code: MMs00035199
Type: Neutral
Formula: C21H20FN3O3
SMILES:   Fc1cc(ccc1)C(=O)N1CC2N(CC1)C(=O)C(NC2=O)Cc1ccccc1
InChI:   InChI=1/C21H20FN3O3/c22-16-8-4-7-15(12-16)20(27)24-9-10-25-18(13-24)19(26)23-17(21(25)28)11-14-5-2-1-3-6-14/h1-8,12,17-18H,9-11,13H2,(H,23,26)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.407 g/mol  logS: -4.0862  SlogP: 1.21977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075384  Sterimol/B1: 3.2838  Sterimol/B2: 3.4976  Sterimol/B3: 3.8027
  Sterimol/B4: 7.55177  Sterimol/L: 15.9748 
 
 Surface and Volume Properties
  Accessible surface: 608.133  Positive charged surface: 350.855  Negative charged surface: 257.278  Volume: 346.625
  Hydrophobic surface: 496.404  Hydrophilic surface: 111.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.