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ASINEX-ZINC03846789

 MMsINC code: MMs00290508
Type: Neutral
Formula: C28H39NO2
SMILES:   O1C=2C(=Nc3c1c(cc(c3)C(C)(C)C)C(C)(C)C)C(=O)C(=CC=2C(C)(C)C)
C(C)(C)C
InChI:   InChI=1/C28H39NO2/c1-25(2,3)16-13-18(27(7,8)9)23-20(14-16)29-21-22(30)17(26(4,5)6)15-19(24(21)31-23)28(10,11)12/h13-15H,1-12H3

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Potential Energy
Epot(MMFF94)=200.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.625 g/mol  logS: -10.7683  SlogP: 7.6019  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0734175  Sterimol/B1: 2.37452  Sterimol/B2: 3.90499  Sterimol/B3: 4.87389
  Sterimol/B4: 7.07184  Sterimol/L: 16.6142 
 
 Surface and Volume Properties
  Accessible surface: 677.916  Positive charged surface: 464.471  Negative charged surface: 213.446  Volume: 449.875
  Hydrophobic surface: 468.995  Hydrophilic surface: 208.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.