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PUBCHEM-ZINC06187912

 MMsINC code: MMs03589126
Type: Neutral
Formula: C15H21N3O3
SMILES:   OCC(NCc1cn[nH]c1-c1ccc(cc1)C)(CO)CO
InChI:   InChI=1/C15H21N3O3/c1-11-2-4-12(5-3-11)14-13(7-17-18-14)6-16-15(8-19,9-20)10-21/h2-5,7,16,19-21H,6,8-10H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=85.5514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.351 g/mol  logS: -1.8229  SlogP: 0.45682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146856  Sterimol/B1: 2.57926  Sterimol/B2: 3.38446  Sterimol/B3: 3.67984
  Sterimol/B4: 8.45189  Sterimol/L: 13.3945 
 
 Surface and Volume Properties
  Accessible surface: 515.134  Positive charged surface: 382.939  Negative charged surface: 132.194  Volume: 282.25
  Hydrophobic surface: 334.213  Hydrophilic surface: 180.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs03589127
PUBCHEM-ZINC06187912