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ASINEX-ZINC00828228

 MMsINC code: MMs00184285
Type: Neutral
Formula: C26H21NO2
SMILES:   O=C1N(c2ccccc2C)C(=O)C2C3c4c(C(c5c3cccc5)C12C)cccc4
InChI:   InChI=1/C26H21NO2/c1-15-9-3-8-14-20(15)27-24(28)23-21-16-10-4-6-12-18(16)22(26(23,2)25(27)29)19-13-7-5-11-17(19)21/h3-14,21-23H,1-2H3/t21-,22+,23-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.459 g/mol  logS: -5.54499  SlogP: 4.78172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160002  Sterimol/B1: 2.09109  Sterimol/B2: 3.77096  Sterimol/B3: 4.48027
  Sterimol/B4: 8.70085  Sterimol/L: 15.7679 
 
 Surface and Volume Properties
  Accessible surface: 581.21  Positive charged surface: 322.818  Negative charged surface: 258.392  Volume: 368.125
  Hydrophobic surface: 519.42  Hydrophilic surface: 61.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.