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ASINEX-ZINC00630021

 MMsINC code: MMs00143364
Type: Neutral
Formula: C26H21NO2
SMILES:   O=C1N(c2c(cccc2C)C)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C26H21NO2/c1-14-8-7-9-15(2)24(14)27-25(28)22-20-16-10-3-4-11-17(16)21(23(22)26(27)29)19-13-6-5-12-18(19)20/h3-13,20-23H,1-2H3/t20-,21+,22-,23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.459 g/mol  logS: -5.50369  SlogP: 4.70004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14992  Sterimol/B1: 2.09546  Sterimol/B2: 3.98058  Sterimol/B3: 4.01437
  Sterimol/B4: 8.64435  Sterimol/L: 15.7641 
 
 Surface and Volume Properties
  Accessible surface: 569.285  Positive charged surface: 330.018  Negative charged surface: 239.267  Volume: 364.375
  Hydrophobic surface: 519.374  Hydrophilic surface: 49.911
 
 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.