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PUBCHEM-ZINC05133608

 MMsINC code: MMs03208527
Type: Ionized
Formula: C24H46N2+2
SMILES:   [NH2+](CC1CCC(=CC1)C[NH2+]CCC1CCCCC1)CCC1CCCCC1
InChI:   InChI=1/C24H44N2/c1-3-7-21(8-4-1)15-17-25-19-23-11-13-24(14-12-23)20-26-18-16-22-9-5-2-6-10-22/h11,21-22,24-26H,1-10,12-20H2/p+2/t24-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.646 g/mol  logS: -5.78791  SlogP: 3.7805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203526  Sterimol/B1: 3.48575  Sterimol/B2: 3.86689  Sterimol/B3: 3.98186
  Sterimol/B4: 4.48625  Sterimol/L: 25.8867 
 
 Surface and Volume Properties
  Accessible surface: 765.074  Positive charged surface: 669.049  Negative charged surface: 96.0245  Volume: 429.5
  Hydrophobic surface: 700.176  Hydrophilic surface: 64.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs03208526
PUBCHEM-ZINC05133608