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PUBCHEM-ZINC05596648

 MMsINC code: MMs03318481
Type: Ionized
Formula: C24H27F3N3+
SMILES:   FC(F)(F)c1cc2nc(n(c2cc1)CC1C2[NH+](CCC1)CCCC2)-c1ccccc1
InChI:   InChI=1/C24H26F3N3/c25-24(26,27)19-11-12-22-20(15-19)28-23(17-7-2-1-3-8-17)30(22)16-18-9-6-14-29-13-5-4-10-21(18)29/h1-3,7-8,11-12,15,18,21H,4-6,9-10,13-14,16H2/p+1/t18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.495 g/mol  logS: -6.69716  SlogP: 5.1474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132928  Sterimol/B1: 2.16883  Sterimol/B2: 3.58978  Sterimol/B3: 4.62232
  Sterimol/B4: 9.42053  Sterimol/L: 16.6961 
 
 Surface and Volume Properties
  Accessible surface: 641.524  Positive charged surface: 395.577  Negative charged surface: 245.947  Volume: 392.125
  Hydrophobic surface: 500.345  Hydrophilic surface: 141.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03318480
PUBCHEM-ZINC05596648