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IBS-ZINC02408577

 MMsINC code: MMs01854418
Type: Neutral
Formula: C22H21FN4O2
SMILES:   Fc1ccc(cc1)C(=O)Nc1nn(c2nc3c(cc(OC)cc3)cc12)CCCC
InChI:   InChI=1/C22H21FN4O2/c1-3-4-11-27-21-18(13-15-12-17(29-2)9-10-19(15)24-21)20(26-27)25-22(28)14-5-7-16(23)8-6-14/h5-10,12-13H,3-4,11H2,1-2H3,(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.434 g/mol  logS: -7.05802  SlogP: 5.051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288344  Sterimol/B1: 2.09236  Sterimol/B2: 2.49848  Sterimol/B3: 4.38323
  Sterimol/B4: 12.8877  Sterimol/L: 17.8614 
 
 Surface and Volume Properties
  Accessible surface: 679.466  Positive charged surface: 429.384  Negative charged surface: 240.245  Volume: 369.375
  Hydrophobic surface: 577.781  Hydrophilic surface: 101.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.