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ASINEX-ZINC00630037

 MMsINC code: MMs00143369
Type: Neutral
Formula: C26H21NO2
SMILES:   O=C1N(C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3)c1cc(C)c(cc1)C
InChI:   InChI=1/C26H21NO2/c1-14-11-12-16(13-15(14)2)27-25(28)23-21-17-7-3-4-8-18(17)22(24(23)26(27)29)20-10-6-5-9-19(20)21/h3-13,21-24H,1-2H3/t21-,22+,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.459 g/mol  logS: -6.13059  SlogP: 4.70004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149098  Sterimol/B1: 3.78897  Sterimol/B2: 3.93422  Sterimol/B3: 4.91564
  Sterimol/B4: 6.55698  Sterimol/L: 16.4483 
 
 Surface and Volume Properties
  Accessible surface: 620.258  Positive charged surface: 348.462  Negative charged surface: 271.796  Volume: 366.75
  Hydrophobic surface: 560.937  Hydrophilic surface: 59.321
 
 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.