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CHEMDIV-ZINC04857993

 MMsINC code: MMs00958674
Type: Neutral
Formula: C26H26N2O
SMILES:   Oc1ccc(cc1C1=Nc2c(N=C(C1)c1ccc(cc1)C(C)(C)C)cccc2)C
InChI:   InChI=1/C26H26N2O/c1-17-9-14-25(29)20(15-17)24-16-23(27-21-7-5-6-8-22(21)28-24)18-10-12-19(13-11-18)26(2,3)4/h5-15,29H,16H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.507 g/mol  logS: -7.99427  SlogP: 6.64342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843644  Sterimol/B1: 2.30987  Sterimol/B2: 2.48312  Sterimol/B3: 4.84644
  Sterimol/B4: 11.8225  Sterimol/L: 15.894 
 
 Surface and Volume Properties
  Accessible surface: 668.687  Positive charged surface: 410.1  Negative charged surface: 258.586  Volume: 396
  Hydrophobic surface: 571.21  Hydrophilic surface: 97.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.