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ASINEX-ZINC01340990

 MMsINC code: MMs00239868
Type: Neutral
Formula: C22H25FN4
SMILES:   Fc1cc(ccc1)-c1nn2c(N=C3C(CCC3)=C2N2CC(CC(C2)C)C)c1
InChI:   InChI=1/C22H25FN4/c1-14-9-15(2)13-26(12-14)22-18-7-4-8-19(18)24-21-11-20(25-27(21)22)16-5-3-6-17(23)10-16/h3,5-6,10-11,14-15H,4,7-9,12-13H2,1-2H3/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.468 g/mol  logS: -5.12778  SlogP: 5.1057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128201  Sterimol/B1: 2.16249  Sterimol/B2: 2.40125  Sterimol/B3: 6.64842
  Sterimol/B4: 9.91863  Sterimol/L: 15.397 
 
 Surface and Volume Properties
  Accessible surface: 625.476  Positive charged surface: 403.439  Negative charged surface: 222.037  Volume: 360.875
  Hydrophobic surface: 546.547  Hydrophilic surface: 78.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.