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ASINEX-ZINC04849978

 MMsINC code: MMs00380836
Type: Neutral
Formula: C24H31FN6+2
SMILES:   Fc1ccccc1C([NH+]1CC[NH+](CC1)Cc1ccccc1)c1nnnn1C1CCCC1
InChI:   InChI=1/C24H29FN6/c25-22-13-7-6-12-21(22)23(24-26-27-28-31(24)20-10-4-5-11-20)30-16-14-29(15-17-30)18-19-8-2-1-3-9-19/h1-3,6-9,12-13,20,23H,4-5,10-11,14-18H2/p+2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.552 g/mol  logS: -3.71739  SlogP: 1.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879384  Sterimol/B1: 3.47788  Sterimol/B2: 3.49397  Sterimol/B3: 5.41245
  Sterimol/B4: 8.60176  Sterimol/L: 18.0864 
 
 Surface and Volume Properties
  Accessible surface: 702.191  Positive charged surface: 459.437  Negative charged surface: 209.715  Volume: 425.625
  Hydrophobic surface: 646.35  Hydrophilic surface: 55.841
 
 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


MMs00380837
ASINEX-ZINC04849978


MMs00380838
ASINEX-ZINC04849978