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ENAMINE-ZINC06909630

 MMsINC code: MMs01712416
Type: Neutral
Formula: C17H23N3O2
SMILES:   OCCCc1nc2c(n1CC(=O)NC1CCCC1)cccc2
InChI:   InChI=1/C17H23N3O2/c21-11-5-10-16-19-14-8-3-4-9-15(14)20(16)12-17(22)18-13-6-1-2-7-13/h3-4,8-9,13,21H,1-2,5-7,10-12H2,(H,18,22)

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Potential Energy
Epot(MMFF94)=37.9126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -2.69316  SlogP: 2.28637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818853  Sterimol/B1: 2.82871  Sterimol/B2: 3.35114  Sterimol/B3: 3.62991
  Sterimol/B4: 10.7198  Sterimol/L: 14.5065 
 
 Surface and Volume Properties
  Accessible surface: 583.415  Positive charged surface: 409.502  Negative charged surface: 173.914  Volume: 304.875
  Hydrophobic surface: 473.413  Hydrophilic surface: 110.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.