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ASINEX-ZINC04230595

 MMsINC code: MMs00319789
Type: Neutral
Formula: C18H27FN5+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C([NH+]1CCC(CC1)C)C(C)C
InChI:   InChI=1/C18H26FN5/c1-13(2)17(23-10-8-14(3)9-11-23)18-20-21-22-24(18)12-15-4-6-16(19)7-5-15/h4-7,13-14,17H,8-12H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.447 g/mol  logS: -2.97135  SlogP: 2.2343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18101  Sterimol/B1: 3.574  Sterimol/B2: 4.21022  Sterimol/B3: 5.96772
  Sterimol/B4: 6.24968  Sterimol/L: 15.3827 
 
 Surface and Volume Properties
  Accessible surface: 562.158  Positive charged surface: 359.474  Negative charged surface: 170.359  Volume: 337.375
  Hydrophobic surface: 468.771  Hydrophilic surface: 93.387
 
 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


MMs00319790
ASINEX-ZINC04230595