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ASINEX-ZINC01338765

 MMsINC code: MMs00239196
Type: Neutral
Formula: C20H22N6O
SMILES:   O=C(Nc1ccccc1-n1cccc1)CN1CCN(CC1)c1ncccn1
InChI:   InChI=1/C20H22N6O/c27-19(23-17-6-1-2-7-18(17)25-10-3-4-11-25)16-24-12-14-26(15-13-24)20-21-8-5-9-22-20/h1-11H,12-16H2,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.437 g/mol  logS: -3.02114  SlogP: 2.028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310663  Sterimol/B1: 2.51055  Sterimol/B2: 3.20797  Sterimol/B3: 3.78489
  Sterimol/B4: 8.62406  Sterimol/L: 18.8037 
 
 Surface and Volume Properties
  Accessible surface: 635.329  Positive charged surface: 450.608  Negative charged surface: 184.721  Volume: 353.125
  Hydrophobic surface: 549.402  Hydrophilic surface: 85.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00239197
ASINEX-ZINC01338765