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CHEMBRIDGE-ZINC00560832

 MMsINC code: MMs00632257
Type: Neutral
Formula: C15H21N3O
SMILES:   O=C(NCCc1nc2c(n1CC)cccc2)C(C)C
InChI:   InChI=1/C15H21N3O/c1-4-18-13-8-6-5-7-12(13)17-14(18)9-10-16-15(19)11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=30.3783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -2.47612  SlogP: 2.63727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061928  Sterimol/B1: 2.52503  Sterimol/B2: 3.08987  Sterimol/B3: 3.6956
  Sterimol/B4: 7.30387  Sterimol/L: 16.3554 
 
 Surface and Volume Properties
  Accessible surface: 526.611  Positive charged surface: 351.297  Negative charged surface: 175.314  Volume: 272.5
  Hydrophobic surface: 400.888  Hydrophilic surface: 125.723
 
 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.