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CHEMSTAR-ZINC04077663

 MMsINC code: MMs01100199
Type: Neutral
Formula: C26H19N5O
SMILES:   O=C(Nc1ccccc1)Cn1cc(c2c1cccc2)\C=C(/C#N)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C26H19N5O/c27-15-18(26-29-22-11-5-6-12-23(22)30-26)14-19-16-31(24-13-7-4-10-21(19)24)17-25(32)28-20-8-2-1-3-9-20/h1-14,16H,17H2,(H,28,32)(H,29,30)/b18-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.472 g/mol  logS: -6.45098  SlogP: 5.48688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419466  Sterimol/B1: 2.13224  Sterimol/B2: 2.29971  Sterimol/B3: 5.50836
  Sterimol/B4: 9.90236  Sterimol/L: 20.9861 
 
 Surface and Volume Properties
  Accessible surface: 712.141  Positive charged surface: 387.875  Negative charged surface: 318.976  Volume: 404
  Hydrophobic surface: 583.31  Hydrophilic surface: 128.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.