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CHEMDIV-ZINC02460887

 MMsINC code: MMs00877242
Type: Neutral
Formula: C17H25N3O
SMILES:   O=C(NCCc1nc2c(n1C(C)C)cccc2)C(C)(C)C
InChI:   InChI=1/C17H25N3O/c1-12(2)20-14-9-7-6-8-13(14)19-15(20)10-11-18-16(21)17(3,4)5/h6-9,12H,10-11H2,1-5H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=44.5439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.407 g/mol  logS: -3.0051  SlogP: 3.41747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724756  Sterimol/B1: 2.51284  Sterimol/B2: 2.55128  Sterimol/B3: 4.78769
  Sterimol/B4: 7.6277  Sterimol/L: 16.3505 
 
 Surface and Volume Properties
  Accessible surface: 572.022  Positive charged surface: 372.557  Negative charged surface: 199.464  Volume: 307.625
  Hydrophobic surface: 424.648  Hydrophilic surface: 147.374
 
 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.