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BACHEM-ZINC02526307

 MMsINC code: MMs00483472
Type: Neutral
Formula: C22H26N2O4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NCCCCC(N)C(OC)=O
InChI:   InChI=1/C22H26N2O4/c1-27-21(25)20(23)12-6-7-13-24-22(26)28-14-19-17-10-4-2-8-15(17)16-9-3-5-11-18(16)19/h2-5,8-11,19-20H,6-7,12-14,23H2,1H3,(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -4.79748  SlogP: 3.1957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159848  Sterimol/B1: 3.15229  Sterimol/B2: 3.32921  Sterimol/B3: 4.27037
  Sterimol/B4: 6.91799  Sterimol/L: 22.3348 
 
 Surface and Volume Properties
  Accessible surface: 710.841  Positive charged surface: 480.201  Negative charged surface: 221.234  Volume: 378.625
  Hydrophobic surface: 565.974  Hydrophilic surface: 144.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.