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ASINEX-ZINC00783127

 MMsINC code: MMs00162106
Type: Tautomer
Formula: C28H44N4+4
SMILES:   [NH+]1(CC[NH+](CC1)C1CC[NH+](CC1)Cc1ccccc1)C1CC[NH+](CC1)Cc1
ccccc1
InChI:   InChI=1/C28H40N4/c1-3-7-25(8-4-1)23-29-15-11-27(12-16-29)31-19-21-32(22-20-31)28-13-17-30(18-14-28)24-26-9-5-2-6-10-26/h1-10,27-28H,11-24H2/p+4

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.688 g/mol  logS: -3.87394  SlogP: -1.2024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677389  Sterimol/B1: 2.65069  Sterimol/B2: 3.35975  Sterimol/B3: 6.48403
  Sterimol/B4: 6.52801  Sterimol/L: 22.5951 
 
 Surface and Volume Properties
  Accessible surface: 790.895  Positive charged surface: 616.073  Negative charged surface: 174.822  Volume: 484.75
  Hydrophobic surface: 716.874  Hydrophilic surface: 74.021
 
 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:


MMs00162105
ASINEX-ZINC00783127