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PUBCHEM-ZINC05727771

 MMsINC code: MMs03361076
Type: Neutral
Formula: C19H19N3O
SMILES:   O(C)c1ccc(cc1)-c1n2c(nn1)-c1c(CC2(C)C)cccc1
InChI:   InChI=1/C19H19N3O/c1-19(2)12-14-6-4-5-7-16(14)18-21-20-17(22(18)19)13-8-10-15(23-3)11-9-13/h4-11H,12H2,1-3H3

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Potential Energy
Epot(MMFF94)=95.1756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.381 g/mol  logS: -6.13738  SlogP: 4.22337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686798  Sterimol/B1: 2.20844  Sterimol/B2: 2.55584  Sterimol/B3: 4.75265
  Sterimol/B4: 6.00489  Sterimol/L: 17.2174 
 
 Surface and Volume Properties
  Accessible surface: 524.069  Positive charged surface: 325.104  Negative charged surface: 198.965  Volume: 301.625
  Hydrophobic surface: 443.548  Hydrophilic surface: 80.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.