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COMGENEX-ZINC06765581

 MMsINC code: MMs01201098
Type: Neutral
Formula: C17H23N3O2
SMILES:   O(C)c1ccc(-n2nc(C)c(C(=O)NCC(C)C)c2C)cc1
InChI:   InChI=1/C17H23N3O2/c1-11(2)10-18-17(21)16-12(3)19-20(13(16)4)14-6-8-15(22-5)9-7-14/h6-9,11H,10H2,1-5H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=73.2516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -3.09283  SlogP: 2.88354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073528  Sterimol/B1: 2.32087  Sterimol/B2: 3.17363  Sterimol/B3: 4.9812
  Sterimol/B4: 6.99015  Sterimol/L: 18.3532 
 
 Surface and Volume Properties
  Accessible surface: 592.806  Positive charged surface: 394.293  Negative charged surface: 198.513  Volume: 309.25
  Hydrophobic surface: 489.703  Hydrophilic surface: 103.103
 
 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.