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COMGENEX-ZINC06773251

 MMsINC code: MMs01205147
Type: Neutral
Formula: C18H25N3O2
SMILES:   O(C)c1ccc(-n2nc(C)c(C(=O)NC(C)C)c2C(C)C)cc1
InChI:   InChI=1/C18H25N3O2/c1-11(2)17-16(18(22)19-12(3)4)13(5)20-21(17)14-7-9-15(23-6)10-8-14/h7-12H,1-6H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=83.3234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -3.42004  SlogP: 3.45092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879579  Sterimol/B1: 2.22231  Sterimol/B2: 2.88115  Sterimol/B3: 4.94818
  Sterimol/B4: 8.08933  Sterimol/L: 17.5691 
 
 Surface and Volume Properties
  Accessible surface: 587.061  Positive charged surface: 394.16  Negative charged surface: 192.901  Volume: 326.75
  Hydrophobic surface: 467.994  Hydrophilic surface: 119.067
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.