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PUBCHEM-ZINC00513227

 MMsINC code: MMs02696919
Type: Neutral
Formula: C14H21N3O
SMILES:   OCC(Nc1nc2c(n1C(C)C)cccc2)CC
InChI:   InChI=1/C14H21N3O/c1-4-11(9-18)15-14-16-12-7-5-6-8-13(12)17(14)10(2)3/h5-8,10-11,18H,4,9H2,1-3H3,(H,15,16)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=37.0212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.342 g/mol  logS: -3.07765  SlogP: 2.8955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206815  Sterimol/B1: 2.13879  Sterimol/B2: 4.85353  Sterimol/B3: 5.22857
  Sterimol/B4: 6.38861  Sterimol/L: 12.9797 
 
 Surface and Volume Properties
  Accessible surface: 490.169  Positive charged surface: 334.178  Negative charged surface: 155.991  Volume: 260.375
  Hydrophobic surface: 370.127  Hydrophilic surface: 120.042
 
 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.