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PUBCHEM-ZINC06184212

 MMsINC code: MMs03585589
Type: Neutral
Formula: C22H23N3O4
SMILES:   O(C)c1cc2c(cc(cc2)C(C(=O)N\N=C\c2c(O)c(ncc2CO)C)C)cc1
InChI:   InChI=1/C22H23N3O4/c1-13(15-4-5-17-9-19(29-3)7-6-16(17)8-15)22(28)25-24-11-20-18(12-26)10-23-14(2)21(20)27/h4-11,13,26-27H,12H2,1-3H3,(H,25,28)/b24-11+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -4.19397  SlogP: 3.26992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402561  Sterimol/B1: 1.969  Sterimol/B2: 3.7288  Sterimol/B3: 4.09197
  Sterimol/B4: 8.91659  Sterimol/L: 21.0246 
 
 Surface and Volume Properties
  Accessible surface: 683.302  Positive charged surface: 483.661  Negative charged surface: 190.433  Volume: 376.5
  Hydrophobic surface: 502.581  Hydrophilic surface: 180.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.