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NCID-ZINC04720935

 MMsINC code: MMs02396794
Type: Neutral
Formula: C23H52N2+2
SMILES:   [NH+](CCCCCCC[NH+](CCCC)CCCC)(CCCC)CCCC
InChI:   InChI=1/C23H50N2/c1-5-9-18-24(19-10-6-2)22-16-14-13-15-17-23-25(20-11-7-3)21-12-8-4/h5-23H2,1-4H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.683 g/mol  logS: -4.83664  SlogP: 3.9071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955026  Sterimol/B1: 2.24231  Sterimol/B2: 2.86717  Sterimol/B3: 7.58525
  Sterimol/B4: 8.88432  Sterimol/L: 19.6788 
 
 Surface and Volume Properties
  Accessible surface: 850.566  Positive charged surface: 715.737  Negative charged surface: 134.829  Volume: 454.625
  Hydrophobic surface: 740.137  Hydrophilic surface: 110.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs02396795
NCID-ZINC04720935