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CHEMSTAR-ZINC02185448

 MMsINC code: MMs01080456
Type: Neutral
Formula: C22H19N3O5
SMILES:   O(Cc1cc(ccc1)C(O)=O)c1ccc(cc1OC)\C=N/NC(=O)c1ccncc1
InChI:   InChI=1/C22H19N3O5/c1-29-20-12-15(13-24-25-21(26)17-7-9-23-10-8-17)5-6-19(20)30-14-16-3-2-4-18(11-16)22(27)28/h2-13H,14H2,1H3,(H,25,26)(H,27,28)/b24-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.41 g/mol  logS: -4.11807  SlogP: 3.3977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668109  Sterimol/B1: 1.98576  Sterimol/B2: 3.07064  Sterimol/B3: 5.49067
  Sterimol/B4: 10.5465  Sterimol/L: 18.5491 
 
 Surface and Volume Properties
  Accessible surface: 698.886  Positive charged surface: 456.106  Negative charged surface: 242.779  Volume: 372
  Hydrophobic surface: 486.288  Hydrophilic surface: 212.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01080457
CHEMSTAR-ZINC02185448