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ASINEX-ZINC04847890

 MMsINC code: MMs00378180
Type: Ionized
Formula: C22H29N6O2+
SMILES:   O(C)c1cc(OC)ccc1C([NH+]1CCN(CC1)C)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C22H28N6O2/c1-26-11-13-27(14-12-26)21(19-10-9-18(29-2)15-20(19)30-3)22-23-24-25-28(22)16-17-7-5-4-6-8-17/h4-10,15,21H,11-14,16H2,1-3H3/p+1/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=92.1941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.514 g/mol  logS: -2.59164  SlogP: 1.0202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205914  Sterimol/B1: 3.67988  Sterimol/B2: 4.87178  Sterimol/B3: 5.43943
  Sterimol/B4: 6.72046  Sterimol/L: 15.6137 
 
 Surface and Volume Properties
  Accessible surface: 635.133  Positive charged surface: 495.432  Negative charged surface: 106.602  Volume: 410.875
  Hydrophobic surface: 575.944  Hydrophilic surface: 59.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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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MMs00378179
ASINEX-ZINC04847890