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CHEMDIV-ZINC04936220

 MMsINC code: MMs00970941
Type: Neutral
Formula: C22H28N6O
SMILES:   O=C(N1CCN(CC1)Cc1ccccc1)CCC=1C(=Nc2n(nc(n2)C)C=1C)C
InChI:   InChI=1/C22H28N6O/c1-16-20(17(2)28-22(23-16)24-18(3)25-28)9-10-21(29)27-13-11-26(12-14-27)15-19-7-5-4-6-8-19/h4-8H,9-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.507 g/mol  logS: -3.31663  SlogP: 3.31452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877155  Sterimol/B1: 2.22415  Sterimol/B2: 3.21936  Sterimol/B3: 6.7704
  Sterimol/B4: 7.6688  Sterimol/L: 19.3737 
 
 Surface and Volume Properties
  Accessible surface: 698.021  Positive charged surface: 470.355  Negative charged surface: 227.666  Volume: 392.375
  Hydrophobic surface: 581.4  Hydrophilic surface: 116.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00970942
CHEMDIV-ZINC04936220