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IBS-ZINC02291399

 MMsINC code: MMs01825116
Type: Neutral
Formula: C23H24N6O2
SMILES:   O1CCN(CC1)CCNC(=O)c1c2nc3c(nc2n(c1N)-c1ccccc1)cccc3
InChI:   InChI=1/C23H24N6O2/c24-21-19(23(30)25-10-11-28-12-14-31-15-13-28)20-22(29(21)16-6-2-1-3-7-16)27-18-9-5-4-8-17(18)26-20/h1-9H,10-15,24H2,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.485 g/mol  logS: -4.73791  SlogP: 2.2179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462578  Sterimol/B1: 2.26919  Sterimol/B2: 3.1737  Sterimol/B3: 4.51603
  Sterimol/B4: 11.4022  Sterimol/L: 18.2339 
 
 Surface and Volume Properties
  Accessible surface: 727.315  Positive charged surface: 492.997  Negative charged surface: 234.319  Volume: 395.625
  Hydrophobic surface: 583.513  Hydrophilic surface: 143.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs01825117
IBS-ZINC02291399