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CHEMDIV-ZINC04734233

 MMsINC code: MMs00946185
Type: Neutral
Formula: C28H28N4O3
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(=O)c1c2c(cccc2)c(nc1)Nc1ccc(OC)cc1
InChI:   InChI=1/C28H28N4O3/c1-34-21-13-11-20(12-14-21)30-27-23-8-4-3-7-22(23)24(19-29-27)28(33)32-17-15-31(16-18-32)25-9-5-6-10-26(25)35-2/h3-14,19H,15-18H2,1-2H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=227.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.557 g/mol  logS: -5.94769  SlogP: 4.958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866179  Sterimol/B1: 2.4272  Sterimol/B2: 4.08451  Sterimol/B3: 4.58895
  Sterimol/B4: 12.0492  Sterimol/L: 18.1891 
 
 Surface and Volume Properties
  Accessible surface: 777.237  Positive charged surface: 545.577  Negative charged surface: 221.679  Volume: 453.75
  Hydrophobic surface: 704.381  Hydrophilic surface: 72.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.