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PUBCHEM-ZINC00841438

 MMsINC code: MMs02739328
Type: Neutral
Formula: C25H28F2N2O
SMILES:   FC(Cc1ccccc1)C1N(CC=C)C(=O)N(CC=C)C1C(F)Cc1ccccc1
InChI:   InChI=1/C25H28F2N2O/c1-3-15-28-23(21(26)17-19-11-7-5-8-12-19)24(29(16-4-2)25(28)30)22(27)18-20-13-9-6-10-14-20/h3-14,21-24H,1-2,15-18H2/t21-,22-,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.508 g/mol  logS: -4.83977  SlogP: 5.83454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233937  Sterimol/B1: 2.24781  Sterimol/B2: 2.98119  Sterimol/B3: 6.30292
  Sterimol/B4: 9.63041  Sterimol/L: 15.2424 
 
 Surface and Volume Properties
  Accessible surface: 697.051  Positive charged surface: 403.715  Negative charged surface: 293.336  Volume: 411.375
  Hydrophobic surface: 548.071  Hydrophilic surface: 148.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.