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ENAMINE-ZINC00200780

 MMsINC code: MMs01226753
Type: Neutral
Formula: C16H23N3O
SMILES:   O=C(NC(C)c1nc2c(n1CCC)cccc2)CCC
InChI:   InChI=1/C16H23N3O/c1-4-8-15(20)17-12(3)16-18-13-9-6-7-10-14(13)19(16)11-5-2/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,17,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=18.2781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.38 g/mol  logS: -3.25708  SlogP: 3.7855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121149  Sterimol/B1: 2.51976  Sterimol/B2: 4.88765  Sterimol/B3: 5.87037
  Sterimol/B4: 6.41839  Sterimol/L: 16.1475 
 
 Surface and Volume Properties
  Accessible surface: 560.002  Positive charged surface: 379.007  Negative charged surface: 180.995  Volume: 292.125
  Hydrophobic surface: 441.843  Hydrophilic surface: 118.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.