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PUBCHEM-ZINC02895117

 MMsINC code: MMs02955606
Type: Neutral
Formula: C36H30N4
SMILES:   n1(c2c(cc(cc2)\C=N\c2ccc(\N=C\c3cc4c5c(n(c4cc3)CC)cccc5)cc2)
c2c1cccc2)CC
InChI:   InChI=1/C36H30N4/c1-3-39-33-11-7-5-9-29(33)31-21-25(13-19-35(31)39)23-37-27-15-17-28(18-16-27)38-24-26-14-20-36-32(22-26)30-10-6-8-12-34(30)40(36)4-2/h5-24H,3-4H2,1-2H3/b37-23+,38-24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.664 g/mol  logS: -9.94996  SlogP: 9.9762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340011  Sterimol/B1: 2.1992  Sterimol/B2: 4.72787  Sterimol/B3: 5.5372
  Sterimol/B4: 7.68823  Sterimol/L: 26.3953 
 
 Surface and Volume Properties
  Accessible surface: 901.981  Positive charged surface: 525.418  Negative charged surface: 355.36  Volume: 531
  Hydrophobic surface: 823.987  Hydrophilic surface: 77.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.