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PUBCHEM-ZINC05701323

 MMsINC code: MMs03353455
Type: Neutral
Formula: C26H21N3O2
SMILES:   OC(=O)c1c2c(nc3c1cccc3)\C(\CN(C2)Cc1ccccc1)=C/c1cccnc1
InChI:   InChI=1/C26H21N3O2/c30-26(31)24-21-10-4-5-11-23(21)28-25-20(13-19-9-6-12-27-14-19)16-29(17-22(24)25)15-18-7-2-1-3-8-18/h1-14H,15-17H2,(H,30,31)/b20-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.473 g/mol  logS: -4.88266  SlogP: 5.4172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079675  Sterimol/B1: 3.14564  Sterimol/B2: 3.76043  Sterimol/B3: 4.7838
  Sterimol/B4: 7.32446  Sterimol/L: 16.4862 
 
 Surface and Volume Properties
  Accessible surface: 641.608  Positive charged surface: 386.107  Negative charged surface: 250.961  Volume: 393.625
  Hydrophobic surface: 520.055  Hydrophilic surface: 121.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.