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PUBCHEM-ZINC06408008

 MMsINC code: MMs03711617
Type: Neutral
Formula: C26H25N7O2
SMILES:   O(c1cc(ccc1)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C)c1nc(nc(OC)n1)N1C
CCCC1
InChI:   InChI=1/C26H25N7O2/c1-17-9-10-21-22(13-17)29-23(28-21)19(16-27)14-18-7-6-8-20(15-18)35-26-31-24(30-25(32-26)34-2)33-11-4-3-5-12-33/h6-10,13-15H,3-5,11-12H2,1-2H3,(H,28,29)/b19-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.533 g/mol  logS: -8.12975  SlogP: 4.9117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563521  Sterimol/B1: 2.53777  Sterimol/B2: 4.39481  Sterimol/B3: 4.72992
  Sterimol/B4: 8.81112  Sterimol/L: 23.1423 
 
 Surface and Volume Properties
  Accessible surface: 787.338  Positive charged surface: 529.907  Negative charged surface: 257.431  Volume: 446.5
  Hydrophobic surface: 628.147  Hydrophilic surface: 159.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.