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ASINEX-ZINC04400137

 MMsINC code: MMs00332912
Type: Ionized
Formula: C18H26F3N6+
SMILES:   FC(F)(F)c1cc(ccc1)C(N1CC[NH+](CC1)C)c1nnnn1C(C)(C)C
InChI:   InChI=1/C18H25F3N6/c1-17(2,3)27-16(22-23-24-27)15(26-10-8-25(4)9-11-26)13-6-5-7-14(12-13)18(19,20)21/h5-7,12,15H,8-11H2,1-4H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.442 g/mol  logS: -2.76116  SlogP: 2.0851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209031  Sterimol/B1: 2.86754  Sterimol/B2: 2.95341  Sterimol/B3: 6.11333
  Sterimol/B4: 9.75251  Sterimol/L: 13.1323 
 
 Surface and Volume Properties
  Accessible surface: 603.268  Positive charged surface: 369.103  Negative charged surface: 200.826  Volume: 359.75
  Hydrophobic surface: 396.416  Hydrophilic surface: 206.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00332910
ASINEX-ZINC04400137