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CHEMDIV-ZINC04793082

 MMsINC code: MMs00956723
Type: Neutral
Formula: C28H27N3O3
SMILES:   O(CC)c1ccccc1NC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C28H27N3O3/c1-4-34-24-16-10-8-14-22(24)29-27(32)25-19-12-5-6-13-20(19)28(33)31(3)26(25)21-17-30(2)23-15-9-7-11-18(21)23/h5-17,25-26H,4H2,1-3H3,(H,29,32)/t25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.542 g/mol  logS: -5.80928  SlogP: 5.5809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209294  Sterimol/B1: 2.58417  Sterimol/B2: 4.9957  Sterimol/B3: 5.62122
  Sterimol/B4: 9.01296  Sterimol/L: 16.455 
 
 Surface and Volume Properties
  Accessible surface: 746.14  Positive charged surface: 487.417  Negative charged surface: 254.804  Volume: 442
  Hydrophobic surface: 673.616  Hydrophilic surface: 72.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.