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ENAMINE-ZINC03264749

 MMsINC code: MMs01338944
Type: Neutral
Formula: C21H26F3N2O3+
SMILES:   FC(F)(F)c1cc(N2CC[NH+](CC2)CC(O)COc2cc(OC)ccc2)ccc1
InChI:   InChI=1/C21H25F3N2O3/c1-28-19-6-3-7-20(13-19)29-15-18(27)14-25-8-10-26(11-9-25)17-5-2-4-16(12-17)21(22,23)24/h2-7,12-13,18,27H,8-11,14-15H2,1H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.444 g/mol  logS: -4.08374  SlogP: 2.1703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404788  Sterimol/B1: 2.53943  Sterimol/B2: 3.09855  Sterimol/B3: 5.09513
  Sterimol/B4: 5.58684  Sterimol/L: 22.0762 
 
 Surface and Volume Properties
  Accessible surface: 698.173  Positive charged surface: 454.84  Negative charged surface: 243.333  Volume: 380.125
  Hydrophobic surface: 525.698  Hydrophilic surface: 172.475
 
 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


MMs01338945
ENAMINE-ZINC03264749