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IBS-ZINC01506474

 MMsINC code: MMs01771145
Type: Neutral
Formula: C22H24N4O2
SMILES:   O1c2cc(ccc2OC1)\C=N\c1nc2c(n1CCN1CCCCC1)cccc2
InChI:   InChI=1/C22H24N4O2/c1-4-10-25(11-5-1)12-13-26-19-7-3-2-6-18(19)24-22(26)23-15-17-8-9-20-21(14-17)28-16-27-20/h2-3,6-9,14-15H,1,4-5,10-13,16H2/b23-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -4.83221  SlogP: 4.2679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424799  Sterimol/B1: 2.5041  Sterimol/B2: 3.13237  Sterimol/B3: 3.58766
  Sterimol/B4: 11.7037  Sterimol/L: 17.0911 
 
 Surface and Volume Properties
  Accessible surface: 673.427  Positive charged surface: 473.309  Negative charged surface: 200.117  Volume: 369.875
  Hydrophobic surface: 566.886  Hydrophilic surface: 106.541
 
 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


MMs01771146
IBS-ZINC01506474