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PUBCHEM-ZINC05140291

 MMsINC code: MMs03212045
Type: Neutral
Formula: C22H21N3O4
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(cc(O)cc3)c4CC)C2=O)C(N)(CC)C1=O
InChI:   InChI=1/C22H21N3O4/c1-3-12-13-7-11(26)5-6-17(13)24-19-14(12)9-25-18(19)8-16-15(20(25)27)10-29-21(28)22(16,23)4-2/h5-8,26H,3-4,9-10,23H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -4.93863  SlogP: 2.42677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401847  Sterimol/B1: 2.7458  Sterimol/B2: 2.78695  Sterimol/B3: 4.10123
  Sterimol/B4: 8.15899  Sterimol/L: 16.578 
 
 Surface and Volume Properties
  Accessible surface: 613.896  Positive charged surface: 386.179  Negative charged surface: 223.385  Volume: 358
  Hydrophobic surface: 356.274  Hydrophilic surface: 257.622
 
 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.