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PUBCHEM-ZINC00513228

 MMsINC code: MMs02696920
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-/m1/s1

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Potential Energy
Epot(MMFF94)=37.1246 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: 0.206493  Sterimol/B1: 2.14316  Sterimol/B2: 4.86316  Sterimol/B3: 5.21315
  Sterimol/B4: 6.3812  Sterimol/L: 12.9759 
 
 Surface and Volume Properties
  Accessible surface: 489.842  Positive charged surface: 333.92  Negative charged surface: 155.922  Volume: 260.75
  Hydrophobic surface: 369.263  Hydrophilic surface: 120.579
 
 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.