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BACHEM-ZINC04899721

 MMsINC code: MMs00485244
Type: Neutral
Formula: C22H22N2O5
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)N1CCCC1C(=O)NCC(O)=O
InChI:   InChI=1/C22H22N2O5/c25-20(26)12-23-21(27)19-10-5-11-24(19)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,23,27)(H,25,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.932 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: 0.0415252  Sterimol/B1: 3.08469  Sterimol/B2: 3.34852  Sterimol/B3: 3.73273
  Sterimol/B4: 8.7061  Sterimol/L: 17.8894 
 
 Surface and Volume Properties
  Accessible surface: 669.227  Positive charged surface: 409.056  Negative charged surface: 250.157  Volume: 369.5
  Hydrophobic surface: 504.111  Hydrophilic surface: 165.116
 
 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


MMs00485245
BACHEM-ZINC04899721