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PUBCHEM-ZINC05626478

 MMsINC code: MMs03328821
Type: Neutral
Formula: C21H21FN4O2
SMILES:   Fc1ccc(NC(=O)N(Cc2nc(O)c3c(n2)cccc3)C2CCCC2)cc1
InChI:   InChI=1/C21H21FN4O2/c22-14-9-11-15(12-10-14)23-21(28)26(16-5-1-2-6-16)13-19-24-18-8-4-3-7-17(18)20(27)25-19/h3-4,7-12,16H,1-2,5-6,13H2,(H,23,28)(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.423 g/mol  logS: -4.87167  SlogP: 4.7176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110143  Sterimol/B1: 2.9896  Sterimol/B2: 3.08107  Sterimol/B3: 4.98679
  Sterimol/B4: 8.8752  Sterimol/L: 16.4228 
 
 Surface and Volume Properties
  Accessible surface: 609.368  Positive charged surface: 371.28  Negative charged surface: 233.514  Volume: 351.875
  Hydrophobic surface: 501.524  Hydrophilic surface: 107.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.