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ASINEX-ZINC00092845

 MMsINC code: MMs00073619
Type: Neutral
Formula: C20H26N4O
SMILES:   OC(CN1c2c(N(CCCN(C)C)C1=N)cccc2)c1ccccc1
InChI:   InChI=1/C20H26N4O/c1-22(2)13-8-14-23-17-11-6-7-12-18(17)24(20(23)21)15-19(25)16-9-4-3-5-10-16/h3-7,9-12,19,21,25H,8,13-15H2,1-2H3/b21-20-/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=83.2719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.455 g/mol  logS: -3.26035  SlogP: 3.02857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372973  Sterimol/B1: 3.01396  Sterimol/B2: 3.49564  Sterimol/B3: 3.50987
  Sterimol/B4: 8.37222  Sterimol/L: 18.5078 
 
 Surface and Volume Properties
  Accessible surface: 624.871  Positive charged surface: 438.081  Negative charged surface: 186.791  Volume: 354.125
  Hydrophobic surface: 542.463  Hydrophilic surface: 82.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00073620
ASINEX-ZINC00092845