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ASINEX-ZINC04855582

 MMsINC code: MMs00384422
Type: Neutral
Formula: C22H28N6O2
SMILES:   O(C)c1ccc(N2CCN(CC2)C(c2ccccc2)c2nnnn2CCOC)cc1
InChI:   InChI=1/C22H28N6O2/c1-29-17-16-28-22(23-24-25-28)21(18-6-4-3-5-7-18)27-14-12-26(13-15-27)19-8-10-20(30-2)11-9-19/h3-11,21H,12-17H2,1-2H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=169.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.506 g/mol  logS: -2.76425  SlogP: 2.6016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618598  Sterimol/B1: 2.39763  Sterimol/B2: 3.78747  Sterimol/B3: 6.68155
  Sterimol/B4: 7.37488  Sterimol/L: 20.3922 
 
 Surface and Volume Properties
  Accessible surface: 687.974  Positive charged surface: 477.672  Negative charged surface: 177.435  Volume: 399
  Hydrophobic surface: 623.534  Hydrophilic surface: 64.44
 
 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


MMs00384423
ASINEX-ZINC04855582