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NCID-ZINC01740721

 MMsINC code: MMs02359307
Type: Neutral
Formula: C17H21N3O3
SMILES:   Oc1ccccc1-c1c(nc(nc1CC)N(CC(O)=O)C)CC
InChI:   InChI=1/C17H21N3O3/c1-4-12-16(11-8-6-7-9-14(11)21)13(5-2)19-17(18-12)20(3)10-15(22)23/h6-9,21H,4-5,10H2,1-3H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=58.0401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.373 g/mol  logS: -3.90748  SlogP: 2.49474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121397  Sterimol/B1: 2.46807  Sterimol/B2: 3.66418  Sterimol/B3: 3.92405
  Sterimol/B4: 8.78116  Sterimol/L: 14.7066 
 
 Surface and Volume Properties
  Accessible surface: 555.077  Positive charged surface: 385.123  Negative charged surface: 169.111  Volume: 309.125
  Hydrophobic surface: 378.346  Hydrophilic surface: 176.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02359308
NCID-ZINC01740721