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PUBCHEM-ZINC04774456

 MMsINC code: MMs03169292
Type: Neutral
Formula: C26H28N2O2
SMILES:   Oc1c(cc(N2C=3C(=Nc4c2cccc4)C=C(CC)C(=O)C=3CC)cc1CC)CC
InChI:   InChI=1/C26H28N2O2/c1-5-16-13-19(14-17(6-2)25(16)29)28-23-12-10-9-11-21(23)27-22-15-18(7-3)26(30)20(8-4)24(22)28/h9-15,29H,5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -7.35178  SlogP: 6.32434  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.202064  Sterimol/B1: 2.50512  Sterimol/B2: 6.34527  Sterimol/B3: 6.70546
  Sterimol/B4: 6.87304  Sterimol/L: 15.1532 
 
 Surface and Volume Properties
  Accessible surface: 646.19  Positive charged surface: 418.942  Negative charged surface: 227.248  Volume: 399.5
  Hydrophobic surface: 504.415  Hydrophilic surface: 141.775
 
 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.