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CHEMBLOCK-ZINC04171675

 MMsINC code: MMs00545035
Type: Tautomer
Formula: C26H28N2O2
SMILES:   O=C/1CC(C\C(=N/CCc2c3cc(ccc3[nH]c2C)C)\C\1=C(\O)/C)c1ccccc1
InChI:   InChI=1/C26H28N2O2/c1-16-9-10-23-22(13-16)21(17(2)28-23)11-12-27-24-14-20(19-7-5-4-6-8-19)15-25(30)26(24)18(3)29/h4-10,13,20,28-29H,11-12,14-15H2,1-3H3/b26-18+,27-24+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -5.06805  SlogP: 5.74691  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0726591  Sterimol/B1: 2.94331  Sterimol/B2: 4.52495  Sterimol/B3: 4.63981
  Sterimol/B4: 9.53878  Sterimol/L: 15.7571 
 
 Surface and Volume Properties
  Accessible surface: 667.103  Positive charged surface: 415.718  Negative charged surface: 247.096  Volume: 409.875
  Hydrophobic surface: 561.768  Hydrophilic surface: 105.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs00545032
CHEMBLOCK-ZINC04171675