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COMGENEX-ZINC04367519

 MMsINC code: MMs01132743
Type: Neutral
Formula: C26H22F2N2O
SMILES:   Fc1cc(F)ccc1-n1c(cc(C(=O)NCCc2ccccc2)c1C)-c1ccccc1
InChI:   InChI=1/C26H22F2N2O/c1-18-22(26(31)29-15-14-19-8-4-2-5-9-19)17-25(20-10-6-3-7-11-20)30(18)24-13-12-21(27)16-23(24)28/h2-13,16-17H,14-15H2,1H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.471 g/mol  logS: -6.82  SlogP: 5.70339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431758  Sterimol/B1: 1.969  Sterimol/B2: 3.60086  Sterimol/B3: 3.91439
  Sterimol/B4: 9.54441  Sterimol/L: 20.1624 
 
 Surface and Volume Properties
  Accessible surface: 699.141  Positive charged surface: 371.414  Negative charged surface: 327.728  Volume: 400.625
  Hydrophobic surface: 655.644  Hydrophilic surface: 43.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.