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CHEMDIV-ZINC04079537

 MMsINC code: MMs00925389
Type: Neutral
Formula: C22H42N4O2
SMILES:   O=C(NC(C(C)C)C(=O)NCCCN1CCN(CC1)CC)C1CCC(CC1)C
InChI:   InChI=1/C22H42N4O2/c1-5-25-13-15-26(16-14-25)12-6-11-23-22(28)20(17(2)3)24-21(27)19-9-7-18(4)8-10-19/h17-20H,5-16H2,1-4H3,(H,23,28)(H,24,27)/t18-,19+,20-/m1/s1

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Potential Energy
Epot(MMFF94)=88.7355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.604 g/mol  logS: -3.50977  SlogP: 2.0973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053321  Sterimol/B1: 2.73183  Sterimol/B2: 5.31375  Sterimol/B3: 5.37084
  Sterimol/B4: 6.27632  Sterimol/L: 21.122 
 
 Surface and Volume Properties
  Accessible surface: 746.695  Positive charged surface: 605.742  Negative charged surface: 140.953  Volume: 423.125
  Hydrophobic surface: 618.615  Hydrophilic surface: 128.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00925390
CHEMDIV-ZINC04079537