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CHEMDIV-ZINC04079539

 MMsINC code: MMs00925392
Type: Ionized
Formula: C22H44N4O2+2
SMILES:   O=C(NC(C(C)C)C(=O)NCCC[NH+]1CC[NH+](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)/p+2/t18-,19-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=88.3039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.62 g/mol  logS: -3.46099  SlogP: -0.7369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382998  Sterimol/B1: 2.33902  Sterimol/B2: 4.72556  Sterimol/B3: 5.80261
  Sterimol/B4: 6.79695  Sterimol/L: 22.8072 
 
 Surface and Volume Properties
  Accessible surface: 760.594  Positive charged surface: 635.473  Negative charged surface: 125.121  Volume: 437.625
  Hydrophobic surface: 588.007  Hydrophilic surface: 172.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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MMs00925391
CHEMDIV-ZINC04079539