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ENAMINE-ZINC06604318

 MMsINC code: MMs01684454
Type: Neutral
Formula: C18H20F3N6+
SMILES:   FC(F)(F)c1nc(N2CC[NH+](CC2)C)c2c(n1)n(nc2)Cc1ccccc1
InChI:   InChI=1/C18H19F3N6/c1-25-7-9-26(10-8-25)15-14-11-22-27(12-13-5-3-2-4-6-13)16(14)24-17(23-15)18(19,20)21/h2-6,11H,7-10,12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.394 g/mol  logS: -4.14625  SlogP: 1.806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080838  Sterimol/B1: 3.42794  Sterimol/B2: 3.88203  Sterimol/B3: 4.1638
  Sterimol/B4: 7.06093  Sterimol/L: 16.427 
 
 Surface and Volume Properties
  Accessible surface: 607.862  Positive charged surface: 407.626  Negative charged surface: 195.418  Volume: 336.75
  Hydrophobic surface: 404.694  Hydrophilic surface: 203.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01684455
ENAMINE-ZINC06604318