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CHEMDIV-ZINC06936521

 MMsINC code: MMs01064829
Type: Neutral
Formula: C22H32N6O
SMILES:   O=C(NC1CCCCC1)C1CCN(CC1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C22H32N6O/c29-22(25-17-7-3-1-4-8-17)16-10-13-27(14-11-16)20-19-21(24-15-23-20)28-12-6-2-5-9-18(28)26-19/h15-17H,1-14H2,(H,25,29)

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Potential Energy
Epot(MMFF94)=100.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.539 g/mol  logS: -4.17819  SlogP: 3.48437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034974  Sterimol/B1: 2.50755  Sterimol/B2: 3.33218  Sterimol/B3: 3.8974
  Sterimol/B4: 8.81549  Sterimol/L: 19.7278 
 
 Surface and Volume Properties
  Accessible surface: 685.539  Positive charged surface: 571.605  Negative charged surface: 113.934  Volume: 390.5
  Hydrophobic surface: 573.782  Hydrophilic surface: 111.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.