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COMGENEX-ZINC06724815

 MMsINC code: MMs01195411
Type: Neutral
Formula: C24H27F3N2O
SMILES:   FC(F)(F)c1cc(ccc1)C(CC(=O)NCCCCC)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C24H27F3N2O/c1-3-4-7-13-28-23(30)15-20(17-9-8-10-18(14-17)24(25,26)27)21-16-29(2)22-12-6-5-11-19(21)22/h5-6,8-12,14,16,20H,3-4,7,13,15H2,1-2H3,(H,28,30)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.487 g/mol  logS: -5.91674  SlogP: 6.6962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120836  Sterimol/B1: 3.42352  Sterimol/B2: 5.01136  Sterimol/B3: 5.11203
  Sterimol/B4: 8.5023  Sterimol/L: 19.1641 
 
 Surface and Volume Properties
  Accessible surface: 725.76  Positive charged surface: 439.509  Negative charged surface: 281.514  Volume: 400.875
  Hydrophobic surface: 557.576  Hydrophilic surface: 168.184
 
 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.