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PUBCHEM-ZINC06535600

 MMsINC code: MMs03786641
Type: Ionized
Formula: C28H50N4+4
SMILES:   [NH+]1(CCCCC1)C1CC[NH+](CC1)Cc1ccc(cc1)C[NH+]1CCC([NH+]2CCCC
C2)CC1
InChI:   InChI=1/C28H46N4/c1-3-15-31(16-4-1)27-11-19-29(20-12-27)23-25-7-9-26(10-8-25)24-30-21-13-28(14-22-30)32-17-5-2-6-18-32/h7-10,27-28H,1-6,11-24H2/p+4

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.736 g/mol  logS: -3.43906  SlogP: -0.5484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317621  Sterimol/B1: 2.44368  Sterimol/B2: 3.95636  Sterimol/B3: 4.82631
  Sterimol/B4: 5.86735  Sterimol/L: 25.344 
 
 Surface and Volume Properties
  Accessible surface: 815.999  Positive charged surface: 713.385  Negative charged surface: 102.615  Volume: 498.875
  Hydrophobic surface: 750.456  Hydrophilic surface: 65.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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: 0
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Parent related molecule:


MMs03786640
PUBCHEM-ZINC06535600