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ASINEX-ZINC04856747

 MMsINC code: MMs00385465
Type: Neutral
Formula: C20H22N6O2
SMILES:   O1c2cc(ccc2OC1)Cn1nnnc1CN1CCN(CC1)c1ccccc1
InChI:   InChI=1/C20H22N6O2/c1-2-4-17(5-3-1)25-10-8-24(9-11-25)14-20-21-22-23-26(20)13-16-6-7-18-19(12-16)28-15-27-18/h1-7,12H,8-11,13-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.436 g/mol  logS: -2.52633  SlogP: 2.3051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580168  Sterimol/B1: 3.0407  Sterimol/B2: 3.79378  Sterimol/B3: 4.57593
  Sterimol/B4: 6.39772  Sterimol/L: 19.0598 
 
 Surface and Volume Properties
  Accessible surface: 629.224  Positive charged surface: 397.536  Negative charged surface: 198.131  Volume: 355.625
  Hydrophobic surface: 512.528  Hydrophilic surface: 116.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00385466
ASINEX-ZINC04856747