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NCID-ZINC05208882

 MMsINC code: MMs02449344
Type: Tautomer
Formula: C28H22N4
SMILES:   n1c2c(cccc2)c(NCCNc2c3c(nc4c2cccc4)cccc3)c2c1cccc2
InChI:   InChI=1/C28H22N4/c1-5-13-23-19(9-1)27(20-10-2-6-14-24(20)31-23)29-17-18-30-28-21-11-3-7-15-25(21)32-26-16-8-4-12-22(26)28/h1-16H,17-18H2,(H,29,31)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=229.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.512 g/mol  logS: -7.64258  SlogP: 6.6134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198613  Sterimol/B1: 2.50824  Sterimol/B2: 2.75989  Sterimol/B3: 3.04098
  Sterimol/B4: 9.71997  Sterimol/L: 16.6487 
 
 Surface and Volume Properties
  Accessible surface: 693.573  Positive charged surface: 386.673  Negative charged surface: 290.426  Volume: 407.875
  Hydrophobic surface: 607.427  Hydrophilic surface: 86.146
 
 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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Parent related molecule:


MMs02449343
NCID-ZINC05208882