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ASINEX-ZINC04873961

MMsINC code: MMs00391462

Type: Neutral
Formula: C23H28N6O
SMILES:   O(C)c1ccc(cc1)Cn1nnnc1C(N1CCN(CC1)CC=C)c1ccccc1
InChI:   InChI=1/C23H28N6O/c1-3-13-27-14-16-28(17-15-27)22(20-7-5-4-6-8-20)23-24-25-26-29(23)18-19-9-11-21(30-2)12-10-19/h3-12,22H,1,13-18H2,2H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=121.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.518 g/mol  logS: -3.06188  SlogP: 2.9849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173417  Sterimol/B1: 2.74996  Sterimol/B2: 4.38784  Sterimol/B3: 6.52267
  Sterimol/B4: 9.00157  Sterimol/L: 16.0572 
 
 Surface and Volume Properties
  Accessible surface: 682.037  Positive charged surface: 435.792  Negative charged surface: 212.907  Volume: 405.75
  Hydrophobic surface: 571.948  Hydrophilic surface: 110.089
 
 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


MMs00391463
ASINEX-ZINC04873961