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ASINEX-ZINC04398455

 MMsINC code: MMs00332694
Type: Neutral
Formula: C22H28N8O
SMILES:   O=C1NC(=NC2=C1CCCC2)NC1CCN(CC1)Cc1nnnn1Cc1ccccc1
InChI:   InChI=1/C22H28N8O/c31-21-18-8-4-5-9-19(18)24-22(25-21)23-17-10-12-29(13-11-17)15-20-26-27-28-30(20)14-16-6-2-1-3-7-16/h1-3,6-7,17H,4-5,8-15H2,(H2,23,24,25,31)

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Potential Energy
Epot(MMFF94)=18.3298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.521 g/mol  logS: -3.10836  SlogP: 2.1221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523313  Sterimol/B1: 3.10494  Sterimol/B2: 4.38002  Sterimol/B3: 4.78811
  Sterimol/B4: 5.26765  Sterimol/L: 21.0678 
 
 Surface and Volume Properties
  Accessible surface: 707.746  Positive charged surface: 469.217  Negative charged surface: 205.031  Volume: 403.25
  Hydrophobic surface: 558.509  Hydrophilic surface: 149.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs00332695
ASINEX-ZINC04398455