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CHEMDIV-ZINC02721493

 MMsINC code: MMs00886294
Type: Neutral
Formula: C17H25N3O
SMILES:   O=C(NCCCc1nc2c(n1C(C)C)cccc2)CCC
InChI:   InChI=1/C17H25N3O/c1-4-8-17(21)18-12-7-11-16-19-14-9-5-6-10-15(14)20(16)13(2)3/h5-6,9-10,13H,4,7-8,11-12H2,1-3H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=26.9257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.407 g/mol  logS: -3.31855  SlogP: 3.56157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626945  Sterimol/B1: 2.31247  Sterimol/B2: 4.86987  Sterimol/B3: 5.04406
  Sterimol/B4: 5.21205  Sterimol/L: 18.564 
 
 Surface and Volume Properties
  Accessible surface: 586.239  Positive charged surface: 406.133  Negative charged surface: 180.106  Volume: 308.5
  Hydrophobic surface: 451.789  Hydrophilic surface: 134.45
 
 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.