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ASINEX-ZINC00104144

 MMsINC code: MMs00075651
Type: Neutral
Formula: C15H19N3
SMILES:   n12c(nnc1CCC)-c1c(CC2(C)C)cccc1
InChI:   InChI=1/C15H19N3/c1-4-7-13-16-17-14-12-9-6-5-8-11(12)10-15(2,3)18(13)14/h5-6,8-9H,4,7,10H2,1-3H3

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Potential Energy
Epot(MMFF94)=62.7409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.338 g/mol  logS: -4.11062  SlogP: 3.50024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095583  Sterimol/B1: 2.64861  Sterimol/B2: 4.25903  Sterimol/B3: 4.30695
  Sterimol/B4: 4.37186  Sterimol/L: 14.0742 
 
 Surface and Volume Properties
  Accessible surface: 458.899  Positive charged surface: 283.787  Negative charged surface: 175.112  Volume: 250.25
  Hydrophobic surface: 364.664  Hydrophilic surface: 94.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.