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CHEMBRIDGE-ZINC04981414

 MMsINC code: MMs00818658
Type: Neutral
Formula: C28H29NO3
SMILES:   Oc1c(cc(cc1C(C)(C)C)-c1c2c(C(=O)c3c(cccc3)C2=O)c(N)cc1)C(C)(
C)C
InChI:   InChI=1/C28H29NO3/c1-27(2,3)19-13-15(14-20(26(19)32)28(4,5)6)16-11-12-21(29)23-22(16)24(30)17-9-7-8-10-18(17)25(23)31/h7-14,32H,29H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.544 g/mol  logS: -9.08257  SlogP: 6.0118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129532  Sterimol/B1: 2.95046  Sterimol/B2: 3.20823  Sterimol/B3: 5.54122
  Sterimol/B4: 8.98272  Sterimol/L: 15.6505 
 
 Surface and Volume Properties
  Accessible surface: 666.36  Positive charged surface: 412.896  Negative charged surface: 249.382  Volume: 423.625
  Hydrophobic surface: 465.019  Hydrophilic surface: 201.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.