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COMGENEX-ZINC06773104

 MMsINC code: MMs01204980
Type: Neutral
Formula: C17H23N3O2
SMILES:   O(C)c1ccc(-n2nc(C)c(C(=O)NCC)c2C(C)C)cc1
InChI:   InChI=1/C17H23N3O2/c1-6-18-17(21)15-12(4)19-20(16(15)11(2)3)13-7-9-14(22-5)10-8-13/h7-11H,6H2,1-5H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=80.2277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -3.09283  SlogP: 3.06242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100081  Sterimol/B1: 2.12736  Sterimol/B2: 4.4531  Sterimol/B3: 5.61426
  Sterimol/B4: 5.84627  Sterimol/L: 17.4024 
 
 Surface and Volume Properties
  Accessible surface: 568.128  Positive charged surface: 386.914  Negative charged surface: 181.215  Volume: 308.75
  Hydrophobic surface: 462.212  Hydrophilic surface: 105.916
 
 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.