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PUBCHEM-ZINC06375276

 MMsINC code: MMs03691590
Type: Neutral
Formula: C22H23N3O5
SMILES:   O(Cc1ccccc1)C(=O)N(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)C
InChI:   InChI=1/C22H23N3O5/c1-25(22(29)30-14-15-7-3-2-4-8-15)13-20(26)24-19(21(27)28)11-16-12-23-18-10-6-5-9-17(16)18/h2-10,12,19,23H,11,13-14H2,1H3,(H,24,26)(H,27,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -3.78952  SlogP: 2.81477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988914  Sterimol/B1: 2.98158  Sterimol/B2: 3.84721  Sterimol/B3: 5.84136
  Sterimol/B4: 7.28576  Sterimol/L: 18.6442 
 
 Surface and Volume Properties
  Accessible surface: 717.95  Positive charged surface: 451.676  Negative charged surface: 261.719  Volume: 389.125
  Hydrophobic surface: 526.066  Hydrophilic surface: 191.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03691591
PUBCHEM-ZINC06375276