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COMGENEX-ZINC06777185

 MMsINC code: MMs01209507
Type: Neutral
Formula: C20H28F2N3O3+
SMILES:   Fc1cc(cc(F)c1)C(=O)N1C(COC12CCCCC2)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C20H27F2N3O3/c1-24(2)9-8-23-18(26)17-13-28-20(6-4-3-5-7-20)25(17)19(27)14-10-15(21)12-16(22)11-14/h10-12,17H,3-9,13H2,1-2H3,(H,23,26)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.458 g/mol  logS: -3.87963  SlogP: 0.7269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228229  Sterimol/B1: 2.61381  Sterimol/B2: 4.06053  Sterimol/B3: 6.54835
  Sterimol/B4: 7.82467  Sterimol/L: 13.8487 
 
 Surface and Volume Properties
  Accessible surface: 599.109  Positive charged surface: 453.456  Negative charged surface: 145.653  Volume: 372.5
  Hydrophobic surface: 520.512  Hydrophilic surface: 78.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01209508
COMGENEX-ZINC06777185