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ASINEX-ZINC04530581

 MMsINC code: MMs00348656
Type: Neutral
Formula: C28H37NO3
SMILES:   O(CCCCN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1CCCCC)CCCCC
InChI:   InChI=1/C28H37NO3/c1-3-5-7-13-22-17-18-26(23(21-22)14-8-6-4-2)32-20-12-11-19-29-27(30)24-15-9-10-16-25(24)28(29)31/h9-10,15-18,21H,3-8,11-14,19-20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.608 g/mol  logS: -8.93914  SlogP: 6.60714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345838  Sterimol/B1: 2.13432  Sterimol/B2: 3.77087  Sterimol/B3: 4.29399
  Sterimol/B4: 13.657  Sterimol/L: 23.1449 
 
 Surface and Volume Properties
  Accessible surface: 860.686  Positive charged surface: 598.805  Negative charged surface: 261.881  Volume: 464.125
  Hydrophobic surface: 735.12  Hydrophilic surface: 125.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.