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ASINEX-ZINC04850031

 MMsINC code: MMs00380951
Type: Neutral
Formula: C19H30FN6+
SMILES:   Fc1ccc(N2CC[NH+](CC2)C(CCC)c2nnnn2C(C)(C)C)cc1
InChI:   InChI=1/C19H29FN6/c1-5-6-17(18-21-22-23-26(18)19(2,3)4)25-13-11-24(12-14-25)16-9-7-15(20)8-10-16/h7-10,17H,5-6,11-14H2,1-4H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.489 g/mol  logS: -3.09975  SlogP: 2.2205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120982  Sterimol/B1: 2.25781  Sterimol/B2: 3.56419  Sterimol/B3: 4.95056
  Sterimol/B4: 9.66977  Sterimol/L: 16.4126 
 
 Surface and Volume Properties
  Accessible surface: 628.116  Positive charged surface: 402.139  Negative charged surface: 192.832  Volume: 368.375
  Hydrophobic surface: 518.432  Hydrophilic surface: 109.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00380952
ASINEX-ZINC04850031