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ASINEX-ZINC04847930

 MMsINC code: MMs00378271
Type: Neutral
Formula: C22H28N6O
SMILES:   O(C)c1ccc(cc1)Cn1nnnc1C(N1CCN(CC1)C)c1ccc(cc1)C
InChI:   InChI=1/C22H28N6O/c1-17-4-8-19(9-5-17)21(27-14-12-26(2)13-15-27)22-23-24-25-28(22)16-18-6-10-20(29-3)11-7-18/h4-11,21H,12-16H2,1-3H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=117.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.507 g/mol  logS: -3.03957  SlogP: 2.73712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10639  Sterimol/B1: 2.6549  Sterimol/B2: 3.09717  Sterimol/B3: 5.77763
  Sterimol/B4: 9.74  Sterimol/L: 17.8101 
 
 Surface and Volume Properties
  Accessible surface: 669.722  Positive charged surface: 467.835  Negative charged surface: 168.227  Volume: 391.25
  Hydrophobic surface: 616.091  Hydrophilic surface: 53.631
 
 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


MMs00378272
ASINEX-ZINC04847930