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CHEMDIV-ZINC02601786

 MMsINC code: MMs00883472
Type: Neutral
Formula: C18H27N3O
SMILES:   O=C(NCCCc1nc2c(n1CCCC)cccc2)CCC
InChI:   InChI=1/C18H27N3O/c1-3-5-14-21-16-11-7-6-10-15(16)20-17(21)12-8-13-19-18(22)9-4-2/h6-7,10-11H,3-5,8-9,12-14H2,1-2H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=21.3816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.434 g/mol  logS: -3.70833  SlogP: 3.95167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649794  Sterimol/B1: 2.49651  Sterimol/B2: 2.69649  Sterimol/B3: 4.35186
  Sterimol/B4: 9.3518  Sterimol/L: 18.6049 
 
 Surface and Volume Properties
  Accessible surface: 623.304  Positive charged surface: 443.766  Negative charged surface: 179.538  Volume: 324.5
  Hydrophobic surface: 503.768  Hydrophilic surface: 119.536
 
 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.