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PUBCHEM-ZINC05372267

 MMsINC code: MMs03250107
Type: Neutral
Formula: C20H24N6
SMILES:   n1n(nc2c1cccc2)C(C(C(C(n1nc2c(n1)cccc2)C)C)C)C
InChI:   InChI=1/C20H24N6/c1-13(15(3)25-21-17-9-5-6-10-18(17)22-25)14(2)16(4)26-23-19-11-7-8-12-20(19)24-26/h5-16H,1-4H3/t13-,14-,15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=120.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.454 g/mol  logS: -3.9723  SlogP: 4.4614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735723  Sterimol/B1: 2.56035  Sterimol/B2: 3.1769  Sterimol/B3: 5.00977
  Sterimol/B4: 5.12933  Sterimol/L: 19.4741 
 
 Surface and Volume Properties
  Accessible surface: 619.166  Positive charged surface: 360.507  Negative charged surface: 258.659  Volume: 347.5
  Hydrophobic surface: 478.95  Hydrophilic surface: 140.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.