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PUBCHEM-ZINC06596452

 MMsINC code: MMs03814497
Type: Neutral
Formula: C22H23N3O4
SMILES:   O(C)c1ccc(N2C(O)=C(\C=N/c3ccc(cc3)C(CC)C)C(=O)NC2=O)cc1
InChI:   InChI=1/C22H23N3O4/c1-4-14(2)15-5-7-16(8-6-15)23-13-19-20(26)24-22(28)25(21(19)27)17-9-11-18(29-3)12-10-17/h5-14,27H,4H2,1-3H3,(H,24,26,28)/b23-13-/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -6.12494  SlogP: 4.437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118161  Sterimol/B1: 2.11666  Sterimol/B2: 3.73668  Sterimol/B3: 4.5103
  Sterimol/B4: 9.71974  Sterimol/L: 15.6203 
 
 Surface and Volume Properties
  Accessible surface: 625.08  Positive charged surface: 410.477  Negative charged surface: 214.603  Volume: 376.25
  Hydrophobic surface: 427.16  Hydrophilic surface: 197.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.