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NANOSIN-ZINC03144261

 MMsINC code: MMs02202818
Type: Neutral
Formula: C26H28N2O5
SMILES:   O(C(=O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1ccc(cc1)C=C1C(=O)NC(=O
)NC1=O
InChI:   InChI=1/C26H28N2O5/c1-25(2,3)17-12-16(13-18(14-17)26(4,5)6)23(31)33-19-9-7-15(8-10-19)11-20-21(29)27-24(32)28-22(20)30/h7-14H,1-6H3,(H2,27,28,29,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.519 g/mol  logS: -8.96432  SlogP: 4.2502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440792  Sterimol/B1: 2.26095  Sterimol/B2: 3.59788  Sterimol/B3: 4.43192
  Sterimol/B4: 9.62035  Sterimol/L: 19.8207 
 
 Surface and Volume Properties
  Accessible surface: 736.813  Positive charged surface: 450.418  Negative charged surface: 286.395  Volume: 429
  Hydrophobic surface: 422.217  Hydrophilic surface: 314.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.