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ENAMINE-ZINC06582066

 MMsINC code: MMs01677078
Type: Neutral
Formula: C16H19N3O2
SMILES:   o1nc(C)c(C(=O)Nc2ccc(N3CCCC3)cc2)c1C
InChI:   InChI=1/C16H19N3O2/c1-11-15(12(2)21-18-11)16(20)17-13-5-7-14(8-6-13)19-9-3-4-10-19/h5-8H,3-4,9-10H2,1-2H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=133.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.347 g/mol  logS: -3.10779  SlogP: 3.14394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518443  Sterimol/B1: 2.12704  Sterimol/B2: 2.64788  Sterimol/B3: 3.8267
  Sterimol/B4: 7.03853  Sterimol/L: 16.0756 
 
 Surface and Volume Properties
  Accessible surface: 541.972  Positive charged surface: 339.029  Negative charged surface: 202.944  Volume: 282.875
  Hydrophobic surface: 465.08  Hydrophilic surface: 76.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.