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ASINEX-ZINC00826198

 MMsINC code: MMs00183105
Type: Neutral
Formula: C25H19NO2
SMILES:   O=C1N(C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3)c1cc(ccc1)C
InChI:   InChI=1/C25H19NO2/c1-14-7-6-8-15(13-14)26-24(27)22-20-16-9-2-3-10-17(16)21(23(22)25(26)28)19-12-5-4-11-18(19)20/h2-13,20-23H,1H3/t20-,21+,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.432 g/mol  logS: -5.65667  SlogP: 4.39162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183617  Sterimol/B1: 2.67482  Sterimol/B2: 4.57092  Sterimol/B3: 5.89484
  Sterimol/B4: 5.98621  Sterimol/L: 15.6348 
 
 Surface and Volume Properties
  Accessible surface: 606.127  Positive charged surface: 330.827  Negative charged surface: 275.3  Volume: 347.875
  Hydrophobic surface: 547.892  Hydrophilic surface: 58.235
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.