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NCID-ZINC01588368

 MMsINC code: MMs02243925
Type: Neutral
Formula: C26H22N8
SMILES:   [nH]1c2c(cccc2)c(-c2nc(nc(c2)-c2nc(nc(c2)-c2c3c([nH]c2C)cccc
3)N)N)c1C
InChI:   InChI=1/C26H22N8/c1-13-23(15-7-3-5-9-17(15)29-13)21-11-19(31-25(27)33-21)20-12-22(34-26(28)32-20)24-14(2)30-18-10-6-4-8-16(18)24/h3-12,29-30H,1-2H3,(H2,27,31,33)(H2,28,32,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.518 g/mol  logS: -8.19676  SlogP: 5.01144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882627  Sterimol/B1: 2.24899  Sterimol/B2: 3.77052  Sterimol/B3: 6.59678
  Sterimol/B4: 8.27058  Sterimol/L: 19.3984 
 
 Surface and Volume Properties
  Accessible surface: 747.452  Positive charged surface: 461.596  Negative charged surface: 275.968  Volume: 422.375
  Hydrophobic surface: 495.157  Hydrophilic surface: 252.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.