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ASINEX-ZINC04862026

 MMsINC code: MMs00388736
Type: Neutral
Formula: C20H31FN6+2
SMILES:   Fc1ccc(cc1)C([NH+]1CC[NH+](CC1)CC=C)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C20H29FN6/c1-5-11-25-12-14-26(15-13-25)18(16-7-9-17(21)10-8-16)19-22-23-24-27(19)20(3,4)6-2/h5,7-10,18H,1,6,11-15H2,2-4H3/p+2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.508 g/mol  logS: -2.6732  SlogP: 0.4231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119468  Sterimol/B1: 2.27071  Sterimol/B2: 3.33028  Sterimol/B3: 5.52269
  Sterimol/B4: 9.95029  Sterimol/L: 16.6245 
 
 Surface and Volume Properties
  Accessible surface: 645.326  Positive charged surface: 418.175  Negative charged surface: 194.431  Volume: 389.125
  Hydrophobic surface: 497.482  Hydrophilic surface: 147.844
 
 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


MMs00388738
ASINEX-ZINC04862026


MMs00388737
ASINEX-ZINC04862026