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PUBCHEM-ZINC05356321

 MMsINC code: MMs03247103
Type: Neutral
Formula: C16H21N3O2
SMILES:   OC1(CCCCC1)c1ncnn1C(OC)c1ccccc1
InChI:   InChI=1/C16H21N3O2/c1-21-14(13-8-4-2-5-9-13)19-15(17-12-18-19)16(20)10-6-3-7-11-16/h2,4-5,8-9,12,14,20H,3,6-7,10-11H2,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=86.5376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.363 g/mol  logS: -2.74264  SlogP: 3.0301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240799  Sterimol/B1: 2.26861  Sterimol/B2: 2.42202  Sterimol/B3: 7.22571
  Sterimol/B4: 7.24392  Sterimol/L: 13.6374 
 
 Surface and Volume Properties
  Accessible surface: 512.308  Positive charged surface: 366.791  Negative charged surface: 145.518  Volume: 283.375
  Hydrophobic surface: 442.353  Hydrophilic surface: 69.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.