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ANALYTICONDISCOVERY-ZINC08295578

 MMsINC code: MMs00039152
Type: Ionized
Formula: C22H42N5O4+
SMILES:   O1CCN(CC1)C(=O)N1CC(CC)C(CC1)CC(=O)N(CC)C(=O)NCCC[NH+](C)C
InChI:   InChI=1/C22H41N5O4/c1-5-18-17-26(22(30)25-12-14-31-15-13-25)11-8-19(18)16-20(28)27(6-2)21(29)23-9-7-10-24(3)4/h18-19H,5-17H2,1-4H3,(H,23,29)/p+1/t18-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=31.5375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.609 g/mol  logS: -1.60904  SlogP: 0.2695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028868  Sterimol/B1: 2.23165  Sterimol/B2: 2.7184  Sterimol/B3: 4.5412
  Sterimol/B4: 8.83636  Sterimol/L: 23.5502 
 
 Surface and Volume Properties
  Accessible surface: 791.65  Positive charged surface: 666.962  Negative charged surface: 124.688  Volume: 457.25
  Hydrophobic surface: 597.656  Hydrophilic surface: 193.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00039151
ANALYTICONDISCOVERY-ZINC08295578