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ASINEX-ZINC04400137

 MMsINC code: MMs00332910
Type: Neutral
Formula: C18H27F3N6+2
SMILES:   FC(F)(F)c1cc(ccc1)C([NH+]1CC[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+2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.45 g/mol  logS: -2.73677  SlogP: 0.668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192357  Sterimol/B1: 2.54902  Sterimol/B2: 2.71788  Sterimol/B3: 5.99825
  Sterimol/B4: 9.83879  Sterimol/L: 13.8093 
 
 Surface and Volume Properties
  Accessible surface: 608.858  Positive charged surface: 376.329  Negative charged surface: 199.813  Volume: 362
  Hydrophobic surface: 390.474  Hydrophilic surface: 218.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs00332912
ASINEX-ZINC04400137


MMs00332911
ASINEX-ZINC04400137