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PUBCHEM-ZINC04238933

 MMsINC code: MMs03106515
Type: Neutral
Formula: C24H21FN6O
SMILES:   Fc1ccc(cc1)CN1c2nc(ncc2N=C(c2c3c(n(c2)C)cccc3)C1=O)NCC
InChI:   InChI=1/C24H21FN6O/c1-3-26-24-27-12-19-22(29-24)31(13-15-8-10-16(25)11-9-15)23(32)21(28-19)18-14-30(2)20-7-5-4-6-17(18)20/h4-12,14H,3,13H2,1-2H3,(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.471 g/mol  logS: -6.03968  SlogP: 4.8324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562007  Sterimol/B1: 3.00904  Sterimol/B2: 3.53307  Sterimol/B3: 4.45759
  Sterimol/B4: 9.75486  Sterimol/L: 17.4409 
 
 Surface and Volume Properties
  Accessible surface: 700.729  Positive charged surface: 456.644  Negative charged surface: 237.585  Volume: 401.75
  Hydrophobic surface: 582.308  Hydrophilic surface: 118.421
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.