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IBS-ZINC02224696

 MMsINC code: MMs01808154
Type: Neutral
Formula: C24H24N5+
SMILES:   [NH+]1(CCN(CC1)c1nc(nc2c1cccc2)-c1ccncc1)Cc1ccccc1
InChI:   InChI=1/C24H23N5/c1-2-6-19(7-3-1)18-28-14-16-29(17-15-28)24-21-8-4-5-9-22(21)26-23(27-24)20-10-12-25-13-11-20/h1-13H,14-18H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.491 g/mol  logS: -5.59085  SlogP: 2.8633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574215  Sterimol/B1: 3.53783  Sterimol/B2: 4.36281  Sterimol/B3: 4.79544
  Sterimol/B4: 8.66604  Sterimol/L: 17.5902 
 
 Surface and Volume Properties
  Accessible surface: 674.241  Positive charged surface: 461.651  Negative charged surface: 201.749  Volume: 387
  Hydrophobic surface: 599.564  Hydrophilic surface: 74.677
 
 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


MMs01808155
IBS-ZINC02224696