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PUBCHEM-ZINC04401172

MMsINC code: MMs03119142

Type: Neutral
Formula: C20H28N4O2
SMILES:   O(\N=C(\C(C)(C)C)/C)C(=O)Nc1nn(c(c1)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C20H28N4O2/c1-14(19(2,3)4)23-26-18(25)21-17-13-16(20(5,6)7)24(22-17)15-11-9-8-10-12-15/h8-13H,1-7H3,(H,21,22,25)/b23-14-

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Potential Energy
Epot(MMFF94)=159.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.47 g/mol  logS: -4.1142  SlogP: 5.1403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053378  Sterimol/B1: 3.44072  Sterimol/B2: 3.47178  Sterimol/B3: 3.88123
  Sterimol/B4: 6.45354  Sterimol/L: 17.8046 
 
 Surface and Volume Properties
  Accessible surface: 647.672  Positive charged surface: 411.913  Negative charged surface: 235.759  Volume: 361.875
  Hydrophobic surface: 465.164  Hydrophilic surface: 182.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.