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PUBCHEM-ZINC04773967

 MMsINC code: MMs03169144
Type: Neutral
Formula: C38H30N4
SMILES:   n1c2c3c(ccc2cc2cc(NCCCCNc4cc5c(nc6c7c(ccc6c5)cccc7)cc4)ccc12
)cccc3
InChI:   InChI=1/C38H30N4/c1-3-9-33-25(7-1)11-13-27-21-29-23-31(15-17-35(29)41-37(27)33)39-19-5-6-20-40-32-16-18-36-30(24-32)22-28-14-12-26-8-2-4-10-34(26)38(28)42-36/h1-4,7-18,21-24,39-40H,5-6,19-20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.686 g/mol  logS: -11.8019  SlogP: 9.7  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00119552  Sterimol/B1: 2.36862  Sterimol/B2: 2.38233  Sterimol/B3: 3.51995
  Sterimol/B4: 6.24064  Sterimol/L: 31.5316 
 
 Surface and Volume Properties
  Accessible surface: 928.743  Positive charged surface: 519.167  Negative charged surface: 365.291  Volume: 542.75
  Hydrophobic surface: 849.667  Hydrophilic surface: 79.076
 
 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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Ions/Tautomers related molecules: no related molecules available.