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NCID-ZINC05580928

 MMsINC code: MMs02477922
Type: Neutral
Formula: C42H28N6
SMILES:   n1c2c3c(cccc3)c(cc2cnc1-c1ccc(N)cc1)-c1cc(ccc1)-c1c2c(c3nc(n
cc3c1)-c1ccc(N)cc1)cccc2
InChI:   InChI=1/C42H28N6/c43-31-16-12-25(13-17-31)41-45-23-29-21-37(33-8-1-3-10-35(33)39(29)47-41)27-6-5-7-28(20-27)38-22-30-24-46-42(26-14-18-32(44)19-15-26)48-40(30)36-11-4-2-9-34(36)38/h1-24H,43-44H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=214.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 616.728 g/mol  logS: -16.3056  SlogP: 9.7118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651992  Sterimol/B1: 2.26728  Sterimol/B2: 3.72055  Sterimol/B3: 8.21846
  Sterimol/B4: 9.65454  Sterimol/L: 26.1818 
 
 Surface and Volume Properties
  Accessible surface: 969.64  Positive charged surface: 548.339  Negative charged surface: 368.963  Volume: 596.125
  Hydrophobic surface: 794.972  Hydrophilic surface: 174.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.