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ENAMINE-ZINC06313461

 MMsINC code: MMs01660994
Type: Neutral
Formula: C21H24N4O2
SMILES:   O(C)c1ccccc1NC(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C21H24N4O2/c1-21(2,3)18-14-19(25(24-18)15-10-6-5-7-11-15)23-20(26)22-16-12-8-9-13-17(16)27-4/h5-14H,1-4H3,(H2,22,23,26)

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Potential Energy
Epot(MMFF94)=124.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.449 g/mol  logS: -4.6863  SlogP: 4.8224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542067  Sterimol/B1: 2.21129  Sterimol/B2: 2.88617  Sterimol/B3: 4.92761
  Sterimol/B4: 10.6228  Sterimol/L: 15.6822 
 
 Surface and Volume Properties
  Accessible surface: 663.918  Positive charged surface: 423.555  Negative charged surface: 240.363  Volume: 363.5
  Hydrophobic surface: 557.232  Hydrophilic surface: 106.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.