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IBS-ZINC01506474

 MMsINC code: MMs01771146
Type: Ionized
Formula: C22H25N4O2+
SMILES:   O1c2cc(ccc2OC1)\C=N\c1nc2c(n1CC[NH+]1CCCCC1)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/p+1/b23-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -4.80782  SlogP: 2.8508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406343  Sterimol/B1: 2.5099  Sterimol/B2: 3.19166  Sterimol/B3: 3.5226
  Sterimol/B4: 12.3879  Sterimol/L: 16.5126 
 
 Surface and Volume Properties
  Accessible surface: 661.975  Positive charged surface: 470.099  Negative charged surface: 191.876  Volume: 373.875
  Hydrophobic surface: 544.991  Hydrophilic surface: 116.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01771145
IBS-ZINC01506474