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CHEMBRIDGE-ZINC00978426

 MMsINC code: MMs00649343
Type: Neutral
Formula: C24H22N4
SMILES:   [nH]1c/2c(CCC\C\2=N/N=C\2/CCCc3c/2[nH]c2c3cccc2)c2c1cccc2
InChI:   InChI=1/C24H22N4/c1-3-11-19-15(7-1)17-9-5-13-21(23(17)25-19)27-28-22-14-6-10-18-16-8-2-4-12-20(16)26-24(18)22/h1-4,7-8,11-12,25-26H,5-6,9-10,13-14H2/b27-21-,28-22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.468 g/mol  logS: -5.51126  SlogP: 5.51514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151818  Sterimol/B1: 2.51731  Sterimol/B2: 3.27358  Sterimol/B3: 4.65917
  Sterimol/B4: 6.85198  Sterimol/L: 18.5043 
 
 Surface and Volume Properties
  Accessible surface: 633.938  Positive charged surface: 395.548  Negative charged surface: 226.708  Volume: 360.375
  Hydrophobic surface: 592.354  Hydrophilic surface: 41.584
 
 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.