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IBS-ZINC06759598

 MMsINC code: MMs01969889
Type: Neutral
Formula: C23H25N6+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n(ncc12)Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C23H24N6/c1-3-7-19(8-4-1)16-27-11-13-28(14-12-27)22-21-15-26-29(23(21)25-18-24-22)17-20-9-5-2-6-10-20/h1-10,15,18H,11-14,16-17H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.495 g/mol  logS: -5.02578  SlogP: 2.3125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803594  Sterimol/B1: 2.46375  Sterimol/B2: 3.47564  Sterimol/B3: 6.08344
  Sterimol/B4: 6.95109  Sterimol/L: 18.6861 
 
 Surface and Volume Properties
  Accessible surface: 675.743  Positive charged surface: 483.95  Negative charged surface: 186.349  Volume: 391.75
  Hydrophobic surface: 574.494  Hydrophilic surface: 101.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01969890
IBS-ZINC06759598