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COMGENEX-ZINC06838035

 MMsINC code: MMs01216166
Type: Neutral
Formula: C23H19F3N2O2
SMILES:   FC(F)(F)c1ccccc1C(CC(=O)NCc1occc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H19F3N2O2/c24-23(25,26)20-9-3-1-7-16(20)18(12-22(29)28-13-15-6-5-11-30-15)19-14-27-21-10-4-2-8-17(19)21/h1-11,14,18,27H,12-13H2,(H,28,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.411 g/mol  logS: -5.98278  SlogP: 6.196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162371  Sterimol/B1: 2.43278  Sterimol/B2: 3.20627  Sterimol/B3: 5.944
  Sterimol/B4: 9.32991  Sterimol/L: 17.107 
 
 Surface and Volume Properties
  Accessible surface: 647.129  Positive charged surface: 330.025  Negative charged surface: 313.203  Volume: 369
  Hydrophobic surface: 491.876  Hydrophilic surface: 155.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.