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CHEMBLOCK-ZINC04516938

 MMsINC code: MMs00554785
Type: Neutral
Formula: C26H27N3O2
SMILES:   O=C/1N(c2c(cccc2)\C\1=C\c1c2c(n(c1)CC(=O)N1CCCCCC1)cccc2)C
InChI:   InChI=1/C26H27N3O2/c1-27-23-12-6-5-11-21(23)22(26(27)31)16-19-17-29(24-13-7-4-10-20(19)24)18-25(30)28-14-8-2-3-9-15-28/h4-7,10-13,16-17H,2-3,8-9,14-15,18H2,1H3/b22-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -5.0931  SlogP: 4.8273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919208  Sterimol/B1: 3.09791  Sterimol/B2: 4.05503  Sterimol/B3: 5.21222
  Sterimol/B4: 8.17184  Sterimol/L: 17.9224 
 
 Surface and Volume Properties
  Accessible surface: 683.791  Positive charged surface: 453.394  Negative charged surface: 226.663  Volume: 408.875
  Hydrophobic surface: 614.879  Hydrophilic surface: 68.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.