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IBS-ZINC01752517

 MMsINC code: MMs01772685
Type: Neutral
Formula: C17H27N3O
SMILES:   OC(C(C)(C)C)CN1c2c(N(CCCC)C1=N)cccc2
InChI:   InChI=1/C17H27N3O/c1-5-6-11-19-13-9-7-8-10-14(13)20(16(19)18)12-15(21)17(2,3)4/h7-10,15,18,21H,5-6,11-12H2,1-4H3/b18-16-/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=68.9106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.423 g/mol  logS: -3.36951  SlogP: 3.45487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647967  Sterimol/B1: 2.50039  Sterimol/B2: 2.80044  Sterimol/B3: 4.31396
  Sterimol/B4: 7.81074  Sterimol/L: 16.1096 
 
 Surface and Volume Properties
  Accessible surface: 556.101  Positive charged surface: 380.313  Negative charged surface: 175.788  Volume: 311.875
  Hydrophobic surface: 412.099  Hydrophilic surface: 144.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.