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CHEMDIV-ZINC06936400

 MMsINC code: MMs01064790
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-/m0/s1

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Potential Energy
Epot(MMFF94)=117.514 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: 0.0404706  Sterimol/B1: 2.65496  Sterimol/B2: 2.86524  Sterimol/B3: 4.76655
  Sterimol/B4: 7.91433  Sterimol/L: 20.6488 
 
 Surface and Volume Properties
  Accessible surface: 702.203  Positive charged surface: 570.488  Negative charged surface: 131.715  Volume: 402.5
  Hydrophobic surface: 562.012  Hydrophilic surface: 140.191
 
 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.