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COMGENEX-ZINC06670534

 MMsINC code: MMs01177535
Type: Neutral
Formula: C23H26F3N3O
SMILES:   FC(F)(F)c1ccc(cc1)CN(C(=O)CNC(C)C)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H26F3N3O/c1-16(2)27-14-22(30)29(15-17-7-9-19(10-8-17)23(24,25)26)12-11-18-13-28-21-6-4-3-5-20(18)21/h3-10,13,16,27-28H,11-12,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.475 g/mol  logS: -5.0222  SlogP: 5.33387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961484  Sterimol/B1: 3.16147  Sterimol/B2: 4.14886  Sterimol/B3: 4.45539
  Sterimol/B4: 10.1847  Sterimol/L: 16.478 
 
 Surface and Volume Properties
  Accessible surface: 699.375  Positive charged surface: 373.22  Negative charged surface: 320.774  Volume: 393.125
  Hydrophobic surface: 463.051  Hydrophilic surface: 236.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs01177536
COMGENEX-ZINC06670534