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NCID-ZINC04743644

 MMsINC code: MMs02399580
Type: Ionized
Formula: C26H59N4O2+3
SMILES:   OC(CN1CC[NH+](CC1)CC(O)C[NH+](CCCC)CCCC)C[NH+](CCCC)CCCC
InChI:   InChI=1/C26H56N4O2/c1-5-9-13-27(14-10-6-2)21-25(31)23-29-17-19-30(20-18-29)24-26(32)22-28(15-11-7-3)16-12-8-4/h25-26,31-32H,5-24H2,1-4H3/p+3/t25-,26+

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=104.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.784 g/mol  logS: -3.02949  SlogP: -1.1211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366355  Sterimol/B1: 2.26983  Sterimol/B2: 2.6812  Sterimol/B3: 5.51452
  Sterimol/B4: 11.0036  Sterimol/L: 21.5995 
 
 Surface and Volume Properties
  Accessible surface: 937.795  Positive charged surface: 806.483  Negative charged surface: 131.311  Volume: 537.125
  Hydrophobic surface: 775.205  Hydrophilic surface: 162.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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:


MMs02399579
NCID-ZINC04743644