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CHEMBLOCK-ZINC01761485

 MMsINC code: MMs00528727
Type: Neutral
Formula: C17H20N4
SMILES:   n1n(nc2cc(N)c(cc12)C)-c1ccc(cc1)CCCC
InChI:   InChI=1/C17H20N4/c1-3-4-5-13-6-8-14(9-7-13)21-19-16-10-12(2)15(18)11-17(16)20-21/h6-11H,3-5,18H2,1-2H3

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Potential Energy
Epot(MMFF94)=79.5267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.375 g/mol  logS: -4.77546  SlogP: 3.65369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272727  Sterimol/B1: 2.05599  Sterimol/B2: 3.80603  Sterimol/B3: 4.15015
  Sterimol/B4: 4.59288  Sterimol/L: 19.0459 
 
 Surface and Volume Properties
  Accessible surface: 568.605  Positive charged surface: 358.184  Negative charged surface: 210.422  Volume: 287.25
  Hydrophobic surface: 447.719  Hydrophilic surface: 120.886
 
 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.