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ENAMINE-ZINC00200768

 MMsINC code: MMs01226750
Type: Neutral
Formula: C14H19N3O
SMILES:   O=C(NC(C)c1nc2c(n1CCC)cccc2)C
InChI:   InChI=1/C14H19N3O/c1-4-9-17-13-8-6-5-7-12(13)16-14(17)10(2)15-11(3)18/h5-8,10H,4,9H2,1-3H3,(H,15,18)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=19.0962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -2.54009  SlogP: 3.0053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12499  Sterimol/B1: 2.15777  Sterimol/B2: 3.35684  Sterimol/B3: 4.12031
  Sterimol/B4: 9.34342  Sterimol/L: 13.8816 
 
 Surface and Volume Properties
  Accessible surface: 498.869  Positive charged surface: 315.16  Negative charged surface: 183.708  Volume: 256.75
  Hydrophobic surface: 389.817  Hydrophilic surface: 109.052
 
 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.