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PUBCHEM-ZINC05674048

 MMsINC code: MMs03343265
Type: Neutral
Formula: C17H17N3O
SMILES:   o1cccc1-c1n2c(nn1)-c1c(CC2(CC)C)cccc1
InChI:   InChI=1/C17H17N3O/c1-3-17(2)11-12-7-4-5-8-13(12)15-18-19-16(20(15)17)14-9-6-10-21-14/h4-10H,3,11H2,1-2H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=86.8441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.343 g/mol  logS: -5.85622  SlogP: 4.19787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119311  Sterimol/B1: 2.44523  Sterimol/B2: 2.83194  Sterimol/B3: 5.4837
  Sterimol/B4: 5.73092  Sterimol/L: 14.6094 
 
 Surface and Volume Properties
  Accessible surface: 476.3  Positive charged surface: 267.632  Negative charged surface: 208.668  Volume: 272.75
  Hydrophobic surface: 406.678  Hydrophilic surface: 69.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.