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ASINEX-ZINC01349604

 MMsINC code: MMs00242596
Type: Neutral
Formula: C22H26N6O2
SMILES:   O1c2cc(ccc2OC1)Cn1nnnc1C(N1CCN(CC1)c1ccccc1)CC
InChI:   InChI=1/C22H26N6O2/c1-2-19(27-12-10-26(11-13-27)18-6-4-3-5-7-18)22-23-24-25-28(22)15-17-8-9-20-21(14-17)30-16-29-20/h3-9,14,19H,2,10-13,15-16H2,1H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=172.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.49 g/mol  logS: -3.05531  SlogP: 3.0853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600628  Sterimol/B1: 2.42645  Sterimol/B2: 3.21346  Sterimol/B3: 4.79138
  Sterimol/B4: 7.48402  Sterimol/L: 19.433 
 
 Surface and Volume Properties
  Accessible surface: 652.908  Positive charged surface: 408.219  Negative charged surface: 211.112  Volume: 388.75
  Hydrophobic surface: 531.434  Hydrophilic surface: 121.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00242597
ASINEX-ZINC01349604