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PUBCHEM-ZINC04215026

 MMsINC code: MMs03102090
Type: Neutral
Formula: C40H58N4+2
SMILES:   [n+]12CCCCCCCCCC[n+]3c4c(c(NCCCCCCCCCCNc(cc1C)c1c2cccc1)cc3C
)cccc4
InChI:   InChI=1/C40H56N4/c1-33-31-37-35-23-15-17-25-39(35)43(33)29-21-13-9-5-6-10-14-22-30-44-34(2)32-38(36-24-16-18-26-40(36)44)42-28-20-12-8-4-3-7-11-19-27-41-37/h15-18,23-26,31-32H,3-14,19-22,27-30H2,1-2H3/p+2/b41-37+,42-38+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=220.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 594.932 g/mol  logS: -10.2  SlogP: 10.4968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312355  Sterimol/B1: 2.18494  Sterimol/B2: 4.86764  Sterimol/B3: 6.06359
  Sterimol/B4: 8.24135  Sterimol/L: 23.3551 
 
 Surface and Volume Properties
  Accessible surface: 936.253  Positive charged surface: 701.705  Negative charged surface: 224.308  Volume: 654.125
  Hydrophobic surface: 857.589  Hydrophilic surface: 78.664
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.