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PUBCHEM-ZINC06423198

 MMsINC code: MMs03723321
Type: Neutral
Formula: C22H21N3O4
SMILES:   O(c1ccc(NC(=O)CC(NCc2cccnc2)C(O)=O)cc1)c1ccccc1
InChI:   InChI=1/C22H21N3O4/c26-21(13-20(22(27)28)24-15-16-5-4-12-23-14-16)25-17-8-10-19(11-9-17)29-18-6-2-1-3-7-18/h1-12,14,20,24H,13,15H2,(H,25,26)(H,27,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -3.52414  SlogP: 3.7119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529433  Sterimol/B1: 2.20637  Sterimol/B2: 5.65844  Sterimol/B3: 6.05636
  Sterimol/B4: 6.4678  Sterimol/L: 19.0705 
 
 Surface and Volume Properties
  Accessible surface: 684.929  Positive charged surface: 433.567  Negative charged surface: 251.362  Volume: 372.125
  Hydrophobic surface: 541.267  Hydrophilic surface: 143.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.