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PUBCHEM-ZINC02860950

 MMsINC code: MMs02944023
Type: Neutral
Formula: C25H25F3N4O
SMILES:   FC(F)(F)c1nn(c2c1CCCC2)-c1ccc(cc1)C(=O)N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C25H25F3N4O/c26-25(27,28)23-21-8-4-5-9-22(21)32(29-23)20-12-10-18(11-13-20)24(33)31-16-14-30(15-17-31)19-6-2-1-3-7-19/h1-3,6-7,10-13H,4-5,8-9,14-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.496 g/mol  logS: -5.7478  SlogP: 5.04374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320429  Sterimol/B1: 2.45196  Sterimol/B2: 3.99984  Sterimol/B3: 4.52601
  Sterimol/B4: 7.0972  Sterimol/L: 20.7397 
 
 Surface and Volume Properties
  Accessible surface: 710.54  Positive charged surface: 414.009  Negative charged surface: 296.531  Volume: 409.75
  Hydrophobic surface: 548.182  Hydrophilic surface: 162.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.