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CHEMDIV-ZINC02714977

MMsINC code: MMs00885444

Type: Tautomer
Formula: C25H20N4
SMILES:   n1cnc2n(cc(c2c1Nc1ccccc1)-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C25H20N4/c1-18-12-14-21(15-13-18)29-16-22(19-8-4-2-5-9-19)23-24(26-17-27-25(23)29)28-20-10-6-3-7-11-20/h2-17H,1H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=118.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.463 g/mol  logS: -8.36445  SlogP: 6.13952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431429  Sterimol/B1: 3.1794  Sterimol/B2: 3.23842  Sterimol/B3: 4.7621
  Sterimol/B4: 7.59986  Sterimol/L: 18.041 
 
 Surface and Volume Properties
  Accessible surface: 658.564  Positive charged surface: 391.303  Negative charged surface: 262.325  Volume: 379.25
  Hydrophobic surface: 599.703  Hydrophilic surface: 58.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs00885443
CHEMDIV-ZINC02714977