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NCID-ZINC05208890

 MMsINC code: MMs02449356
Type: Tautomer
Formula: C40H46N4
SMILES:   n1c2c(cccc2)c(NCCCCCCCCCCCCCCNc2c3c(nc4c2cccc4)cccc3)c2c1ccc
c2
InChI:   InChI=1/C40H46N4/c1(3-5-7-9-19-29-41-39-31-21-11-15-25-35(31)43-36-26-16-12-22-32(36)39)2-4-6-8-10-20-30-42-40-33-23-13-17-27-37(33)44-38-28-18-14-24-34(38)40/h11-18,21-28H,1-10,19-20,29-30H2,(H,41,43)(H,42,44)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 582.836 g/mol  logS: -12.5714  SlogP: 11.2946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00955436  Sterimol/B1: 2.48426  Sterimol/B2: 3.1877  Sterimol/B3: 3.27443
  Sterimol/B4: 9.72117  Sterimol/L: 30.9869 
 
 Surface and Volume Properties
  Accessible surface: 1062.91  Positive charged surface: 717.845  Negative charged surface: 328.591  Volume: 623
  Hydrophobic surface: 977.764  Hydrophilic surface: 85.146
 
 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:


MMs02449355
NCID-ZINC05208890