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PUBCHEM-ZINC01030646

 MMsINC code: MMs02760146
Type: Neutral
Formula: C25H18F2N2O3
SMILES:   Fc1ccc(F)cc1C(=O)N1CCc2c([nH]c3c2cccc3)C1c1cc2OCOc2cc1
InChI:   InChI=1/C25H18F2N2O3/c26-15-6-7-19(27)18(12-15)25(30)29-10-9-17-16-3-1-2-4-20(16)28-23(17)24(29)14-5-8-21-22(11-14)32-13-31-21/h1-8,11-12,24,28H,9-10,13H2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.426 g/mol  logS: -6.13257  SlogP: 5.05817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274342  Sterimol/B1: 4.0024  Sterimol/B2: 5.1873  Sterimol/B3: 6.30448
  Sterimol/B4: 7.46258  Sterimol/L: 14.5664 
 
 Surface and Volume Properties
  Accessible surface: 635.72  Positive charged surface: 353.579  Negative charged surface: 277.273  Volume: 378.5
  Hydrophobic surface: 536.687  Hydrophilic surface: 99.033
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.