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COMGENEX-ZINC06776751

 MMsINC code: MMs01209011
Type: Neutral
Formula: C21H28F2N3O3+
SMILES:   Fc1cc(F)ccc1C(=O)N1C(COC12CCCCC2)C(=O)N1CC[NH+](CC1)C
InChI:   InChI=1/C21H27F2N3O3/c1-24-9-11-25(12-10-24)20(28)18-14-29-21(7-3-2-4-8-21)26(18)19(27)16-6-5-15(22)13-17(16)23/h5-6,13,18H,2-4,7-12,14H2,1H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.469 g/mol  logS: -3.92248  SlogP: 0.8231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141209  Sterimol/B1: 3.50768  Sterimol/B2: 4.07451  Sterimol/B3: 4.40443
  Sterimol/B4: 5.3403  Sterimol/L: 15.6278 
 
 Surface and Volume Properties
  Accessible surface: 591.609  Positive charged surface: 449.171  Negative charged surface: 142.437  Volume: 381
  Hydrophobic surface: 511.041  Hydrophilic surface: 80.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01209012
COMGENEX-ZINC06776751