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SPECS-ZINC04661294

 MMsINC code: MMs03942131
Type: Neutral
Formula: C26H23N5
SMILES:   n1ccccc1-n1nc(c/2c1CC\C(=C\Nc1ccccc1)\C\2=N/c1ccccc1)C
InChI:   InChI=1/C26H23N5/c1-19-25-23(31(30-19)24-14-8-9-17-27-24)16-15-20(18-28-21-10-4-2-5-11-21)26(25)29-22-12-6-3-7-13-22/h2-14,17-18,28H,15-16H2,1H3/b20-18+,29-26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.505 g/mol  logS: -5.22051  SlogP: 5.63869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860528  Sterimol/B1: 2.10846  Sterimol/B2: 3.06299  Sterimol/B3: 5.5099
  Sterimol/B4: 9.81233  Sterimol/L: 17.4685 
 
 Surface and Volume Properties
  Accessible surface: 684.422  Positive charged surface: 430.89  Negative charged surface: 253.532  Volume: 406.25
  Hydrophobic surface: 641.48  Hydrophilic surface: 42.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.