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CHEMDIV-ZINC06936398

 MMsINC code: MMs01064789
Type: Neutral
Formula: C22H34N6O
SMILES:   O=C(N(CCCC)CC)C1CCCN(C1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C22H34N6O/c1-3-5-12-26(4-2)22(29)17-10-9-13-27(15-17)20-19-21(24-16-23-20)28-14-8-6-7-11-18(28)25-19/h16-17H,3-15H2,1-2H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=117.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.555 g/mol  logS: -3.97247  SlogP: 3.68407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497536  Sterimol/B1: 2.16384  Sterimol/B2: 4.34192  Sterimol/B3: 5.76914
  Sterimol/B4: 6.16391  Sterimol/L: 21.1061 
 
 Surface and Volume Properties
  Accessible surface: 703.299  Positive charged surface: 568.054  Negative charged surface: 135.245  Volume: 405.25
  Hydrophobic surface: 561.075  Hydrophilic surface: 142.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.