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IBS-ZINC05303281

 MMsINC code: MMs01937353
Type: Neutral
Formula: C24H26N4
SMILES:   n12nc(C)c(c1N=C(C=C2Nc1ccc(cc1)C)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C24H26N4/c1-16-11-13-19(14-12-16)25-21-15-20(24(3,4)5)26-23-22(17(2)27-28(21)23)18-9-7-6-8-10-18/h6-15,25H,1-5H3

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Potential Energy
Epot(MMFF94)=137.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.5 g/mol  logS: -6.67516  SlogP: 6.20964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132303  Sterimol/B1: 2.69705  Sterimol/B2: 4.43592  Sterimol/B3: 5.04048
  Sterimol/B4: 7.83365  Sterimol/L: 16.0302 
 
 Surface and Volume Properties
  Accessible surface: 674.795  Positive charged surface: 426.193  Negative charged surface: 248.602  Volume: 388
  Hydrophobic surface: 593.424  Hydrophilic surface: 81.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.