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CHEMDIV-ZINC00193344

 MMsINC code: MMs00837630
Type: Neutral
Formula: C17H21N3O
SMILES:   Oc1ccccc1-c1nc(cc(n1)N1CCC(CC1)C)C
InChI:   InChI=1/C17H21N3O/c1-12-7-9-20(10-8-12)16-11-13(2)18-17(19-16)14-5-3-4-6-15(14)21/h3-6,11-12,21H,7-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=82.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.375 g/mol  logS: -4.43288  SlogP: 3.39392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334041  Sterimol/B1: 2.06318  Sterimol/B2: 2.92331  Sterimol/B3: 3.29741
  Sterimol/B4: 9.55573  Sterimol/L: 15.5092 
 
 Surface and Volume Properties
  Accessible surface: 540.385  Positive charged surface: 378.1  Negative charged surface: 156.693  Volume: 288.25
  Hydrophobic surface: 454.816  Hydrophilic surface: 85.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.