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NANOSIN-ZINC04748615

 MMsINC code: MMs02211492
Type: Neutral
Formula: C23H23F3N4
SMILES:   FC(F)(F)c1nc(nc(N\N=C(/C)\c2ccc(cc2)CCCC)c1)-c1ccccc1
InChI:   InChI=1/C23H23F3N4/c1-3-4-8-17-11-13-18(14-12-17)16(2)29-30-21-15-20(23(24,25)26)27-22(28-21)19-9-6-5-7-10-19/h5-7,9-15H,3-4,8H2,1-2H3,(H,27,28,30)/b29-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.459 g/mol  logS: -8.4419  SlogP: 6.65257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344767  Sterimol/B1: 2.43369  Sterimol/B2: 4.99885  Sterimol/B3: 5.8188
  Sterimol/B4: 6.10411  Sterimol/L: 21.1099 
 
 Surface and Volume Properties
  Accessible surface: 727.448  Positive charged surface: 390.689  Negative charged surface: 331.351  Volume: 388.5
  Hydrophobic surface: 552.469  Hydrophilic surface: 174.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.