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PUBCHEM-ZINC06118851

 MMsINC code: MMs03547848
Type: Neutral
Formula: C28H22N4
SMILES:   n1c2c(cc3c(c2)cccc3)c(NCCNc2c3c(ncc2)cc2c(c3)cccc2)cc1
InChI:   InChI=1/C28H22N4/c1-3-7-21-17-27-23(15-19(21)5-1)25(9-11-29-27)31-13-14-32-26-10-12-30-28-18-22-8-4-2-6-20(22)16-24(26)28/h1-12,15-18H,13-14H2,(H,29,31)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.512 g/mol  logS: -7.70498  SlogP: 6.6134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00184083  Sterimol/B1: 2.35807  Sterimol/B2: 2.39482  Sterimol/B3: 3.79425
  Sterimol/B4: 8.35757  Sterimol/L: 22.5743 
 
 Surface and Volume Properties
  Accessible surface: 725.263  Positive charged surface: 421.967  Negative charged surface: 270.082  Volume: 414.875
  Hydrophobic surface: 664.025  Hydrophilic surface: 61.238
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.