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IBS-ZINC02439174

 MMsINC code: MMs01864723
Type: Neutral
Formula: C22H26N6O2
SMILES:   O=C1N(NC(=CC1)C(=O)N1CCN(CC1)c1nc(cc(n1)C)C)c1ccc(cc1)C
InChI:   InChI=1/C22H26N6O2/c1-15-4-6-18(7-5-15)28-20(29)9-8-19(25-28)21(30)26-10-12-27(13-11-26)22-23-16(2)14-17(3)24-22/h4-8,14,25H,9-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.49 g/mol  logS: -4.32287  SlogP: 1.87586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131618  Sterimol/B1: 2.08303  Sterimol/B2: 4.23167  Sterimol/B3: 5.38147
  Sterimol/B4: 9.48466  Sterimol/L: 17.4861 
 
 Surface and Volume Properties
  Accessible surface: 707.282  Positive charged surface: 490.204  Negative charged surface: 217.079  Volume: 392.75
  Hydrophobic surface: 595.76  Hydrophilic surface: 111.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.