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BACHEM-ZINC04899605

 MMsINC code: MMs00485091
Type: Neutral
Formula: C22H22N2O5
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NCC(=O)N1CCCC1C(O)=O
InChI:   InChI=1/C22H22N2O5/c25-20(24-11-5-10-19(24)21(26)27)12-23-22(28)29-13-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-4,6-9,18-19H,5,10-13H2,(H,23,28)(H,26,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -4.70744  SlogP: 2.6007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242966  Sterimol/B1: 3.02772  Sterimol/B2: 3.4266  Sterimol/B3: 3.82763
  Sterimol/B4: 7.78212  Sterimol/L: 19.3979 
 
 Surface and Volume Properties
  Accessible surface: 675.112  Positive charged surface: 415.192  Negative charged surface: 249.906  Volume: 370.25
  Hydrophobic surface: 504.562  Hydrophilic surface: 170.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00485092
BACHEM-ZINC04899605