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NCID-ZINC05409512

 MMsINC code: MMs02459641
Type: Tautomer
Formula: C40H46N4
SMILES:   n1c2c(cccc2CC)c(NCCCCCCCCCCNc2c3c(nc4c2cccc4)c(ccc3)CC)c2c1c
ccc2
InChI:   InChI=1/C40H46N4/c1-3-29-19-17-23-33-37(29)43-35-25-13-11-21-31(35)39(33)41-27-15-9-7-5-6-8-10-16-28-42-40-32-22-12-14-26-36(32)44-38-30(4-2)20-18-24-34(38)40/h11-14,17-26H,3-10,15-16,27-28H2,1-2H3,(H,41,43)(H,42,44)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=225.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 582.836 g/mol  logS: -11.8619  SlogP: 10.8589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116389  Sterimol/B1: 3.21457  Sterimol/B2: 3.53827  Sterimol/B3: 4.20946
  Sterimol/B4: 7.98942  Sterimol/L: 31.0359 
 
 Surface and Volume Properties
  Accessible surface: 1037.34  Positive charged surface: 696.253  Negative charged surface: 323.923  Volume: 622.625
  Hydrophobic surface: 929.966  Hydrophilic surface: 107.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs02459640
NCID-ZINC05409512