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MAYBRIDGE-ZINC00165388

 MMsINC code: MMs02144987
Type: Neutral
Formula: C17H21N3O
SMILES:   O=C(Nc1n(nc(c1)C1CC1)-c1ccccc1)C(C)(C)C
InChI:   InChI=1/C17H21N3O/c1-17(2,3)16(21)18-15-11-14(12-9-10-12)19-20(15)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=97.5324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.375 g/mol  logS: -3.2797  SlogP: 3.7343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101775  Sterimol/B1: 2.30877  Sterimol/B2: 3.53715  Sterimol/B3: 3.70142
  Sterimol/B4: 10.2996  Sterimol/L: 13.2314 
 
 Surface and Volume Properties
  Accessible surface: 552.633  Positive charged surface: 317.654  Negative charged surface: 234.978  Volume: 295.875
  Hydrophobic surface: 421.444  Hydrophilic surface: 131.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.