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ASINEX-ZINC01333452

 MMsINC code: MMs00238318
Type: Neutral
Formula: C22H27N6+
SMILES:   [NH+]1(CCc2c(C1)cccc2)C(c1ncccc1)c1nnnn1C1CCCCC1
InChI:   InChI=1/C22H26N6/c1-2-10-19(11-3-1)28-22(24-25-26-28)21(20-12-6-7-14-23-20)27-15-13-17-8-4-5-9-18(17)16-27/h4-9,12,14,19,21H,1-3,10-11,13,15-16H2/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.5 g/mol  logS: -2.99394  SlogP: 2.76127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115094  Sterimol/B1: 3.14263  Sterimol/B2: 3.53227  Sterimol/B3: 5.38945
  Sterimol/B4: 9.63661  Sterimol/L: 16.2267 
 
 Surface and Volume Properties
  Accessible surface: 643.782  Positive charged surface: 414.467  Negative charged surface: 196.109  Volume: 379.625
  Hydrophobic surface: 600.933  Hydrophilic surface: 42.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00238319
ASINEX-ZINC01333452