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ASINEX-ZINC00808251

 MMsINC code: MMs00174073
Type: Neutral
Formula: C18H23ClN6O3
SMILES:   Clc1cc(Nc2nc(nc(n2)N2CCOCC2)N2CCOCC2)ccc1OC
InChI:   InChI=1/C18H23ClN6O3/c1-26-15-3-2-13(12-14(15)19)20-16-21-17(24-4-8-27-9-5-24)23-18(22-16)25-6-10-28-11-7-25/h2-3,12H,4-11H2,1H3,(H,20,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.874 g/mol  logS: -5.09819  SlogP: 1.9504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669861  Sterimol/B1: 2.47404  Sterimol/B2: 4.92999  Sterimol/B3: 5.07232
  Sterimol/B4: 7.52903  Sterimol/L: 17.0695 
 
 Surface and Volume Properties
  Accessible surface: 655.692  Positive charged surface: 513.697  Negative charged surface: 141.995  Volume: 364.25
  Hydrophobic surface: 544.838  Hydrophilic surface: 110.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.