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CHEMDIV-ZINC04792927

 MMsINC code: MMs00956659
Type: Neutral
Formula: C28H27N3O3
SMILES:   O(CC)c1ccc(NC(=O)C2c3c(cccc3)C(=O)N(C)C2c2c3c(n(c2)C)cccc3)c
c1
InChI:   InChI=1/C28H27N3O3/c1-4-34-19-15-13-18(14-16-19)29-27(32)25-21-10-5-6-11-22(21)28(33)31(3)26(25)23-17-30(2)24-12-8-7-9-20(23)24/h5-17,25-26H,4H2,1-3H3,(H,29,32)/t25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.817 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: 0.207565  Sterimol/B1: 3.93852  Sterimol/B2: 4.85582  Sterimol/B3: 5.9715
  Sterimol/B4: 6.17039  Sterimol/L: 17.4276 
 
 Surface and Volume Properties
  Accessible surface: 709.329  Positive charged surface: 484.407  Negative charged surface: 222.614  Volume: 444.5
  Hydrophobic surface: 626.612  Hydrophilic surface: 82.717
 
 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.