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CHEMBRIDGE-ZINC01146361

MMsINC code: MMs00671407

Type: Neutral
Formula: C26H21NO2
SMILES:   O(Cc1ccccc1)c1cc(ccc1)C(=O)Nc1c2c3c(CCc3ccc2)cc1
InChI:   InChI=1/C26H21NO2/c28-26(21-9-4-10-22(16-21)29-17-18-6-2-1-3-7-18)27-24-15-14-20-13-12-19-8-5-11-23(24)25(19)20/h1-11,14-16H,12-13,17H2,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=130.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.459 g/mol  logS: -7.89683  SlogP: 6.03604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241749  Sterimol/B1: 3.25197  Sterimol/B2: 3.51412  Sterimol/B3: 4.00507
  Sterimol/B4: 6.784  Sterimol/L: 21.0626 
 
 Surface and Volume Properties
  Accessible surface: 677.709  Positive charged surface: 378.287  Negative charged surface: 288.8  Volume: 375.375
  Hydrophobic surface: 637.178  Hydrophilic surface: 40.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.