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PUBCHEM-ZINC05544480

 MMsINC code: MMs03303127
Type: Neutral
Formula: C35H27N5
SMILES:   [nH]1c2c(cccc2)c(\C=N\Nc2ccc(cc2)-c2[nH]c3c(n2)cccc3)c1-c1cc
c(cc1)Cc1ccccc1
InChI:   InChI=1/C35H27N5/c1-2-8-24(9-3-1)22-25-14-16-26(17-15-25)34-30(29-10-4-5-11-31(29)37-34)23-36-40-28-20-18-27(19-21-28)35-38-32-12-6-7-13-33(32)39-35/h1-21,23,37,40H,22H2,(H,38,39)/b36-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.636 g/mol  logS: -10.9137  SlogP: 8.41497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01835  Sterimol/B1: 2.80604  Sterimol/B2: 3.43389  Sterimol/B3: 5.39841
  Sterimol/B4: 9.88207  Sterimol/L: 26.1541 
 
 Surface and Volume Properties
  Accessible surface: 881.652  Positive charged surface: 484.025  Negative charged surface: 391.661  Volume: 519.5
  Hydrophobic surface: 787.103  Hydrophilic surface: 94.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.