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ASINEX-ZINC01365705

MMsINC code: MMs00248684

Type: Neutral
Formula: C18H24F3N3O2
SMILES:   FC(F)(F)C(=O)N(C(C(=O)NC1CCCCC1)c1ccncc1)C(C)C
InChI:   InChI=1/C18H24F3N3O2/c1-12(2)24(17(26)18(19,20)21)15(13-8-10-22-11-9-13)16(25)23-14-6-4-3-5-7-14/h8-12,14-15H,3-7H2,1-2H3,(H,23,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=161.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.403 g/mol  logS: -3.548  SlogP: 3.8863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187691  Sterimol/B1: 2.50714  Sterimol/B2: 3.49126  Sterimol/B3: 5.82153
  Sterimol/B4: 8.28088  Sterimol/L: 14.567 
 
 Surface and Volume Properties
  Accessible surface: 557.908  Positive charged surface: 361.604  Negative charged surface: 196.305  Volume: 329.875
  Hydrophobic surface: 386.507  Hydrophilic surface: 171.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.