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CHEMBLOCK-ZINC04171660

 MMsINC code: MMs00544996
Type: Tautomer
Formula: C26H28N2O3
SMILES:   O(C)c1cc2c([nH]c(C)c2CC\N=C\2/CC(CC(=O)/C/2=C(\O)/C)c2ccccc2
)cc1
InChI:   InChI=1/C26H28N2O3/c1-16-21(22-15-20(31-3)9-10-23(22)28-16)11-12-27-24-13-19(18-7-5-4-6-8-18)14-25(30)26(24)17(2)29/h4-10,15,19,28-29H,11-14H2,1-3H3/b26-17+,27-24+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -4.64451  SlogP: 5.44709  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0503458  Sterimol/B1: 2.5699  Sterimol/B2: 3.74768  Sterimol/B3: 4.95101
  Sterimol/B4: 10.1915  Sterimol/L: 16.8566 
 
 Surface and Volume Properties
  Accessible surface: 714.183  Positive charged surface: 472.344  Negative charged surface: 236.687  Volume: 418.375
  Hydrophobic surface: 599.79  Hydrophilic surface: 114.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00544993
CHEMBLOCK-ZINC04171660