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COMGENEX-ZINC06724906

 MMsINC code: MMs01195495
Type: Neutral
Formula: C23H25F3N2O
SMILES:   FC(F)(F)c1cc(ccc1)C(CC(=O)NCC(C)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C23H25F3N2O/c1-15(2)13-27-22(29)12-19(16-7-6-8-17(11-16)23(24,25)26)20-14-28(3)21-10-5-4-9-18(20)21/h4-11,14-15,19H,12-13H2,1-3H3,(H,27,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.46 g/mol  logS: -5.08807  SlogP: 6.162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187459  Sterimol/B1: 2.60319  Sterimol/B2: 3.54529  Sterimol/B3: 6.56996
  Sterimol/B4: 9.16293  Sterimol/L: 16.8311 
 
 Surface and Volume Properties
  Accessible surface: 687.505  Positive charged surface: 397.432  Negative charged surface: 284.936  Volume: 384.75
  Hydrophobic surface: 512.538  Hydrophilic surface: 174.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.