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PUBCHEM-ZINC05549400

 MMsINC code: MMs03304097
Type: Neutral
Formula: C23H21N3O5
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(c4)cccc3)C2=O)C(OC(=O)CNC)(CC)C1=O
InChI:   InChI=1/C23H21N3O5/c1-3-23(31-19(27)10-24-2)16-9-18-20-14(8-13-6-4-5-7-17(13)25-20)11-26(18)21(28)15(16)12-30-22(23)29/h4-9,24H,3,10-12H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.437 g/mol  logS: -4.79519  SlogP: 1.9627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196227  Sterimol/B1: 2.4718  Sterimol/B2: 4.42386  Sterimol/B3: 7.31356
  Sterimol/B4: 7.63249  Sterimol/L: 16.032 
 
 Surface and Volume Properties
  Accessible surface: 668.162  Positive charged surface: 447.921  Negative charged surface: 214.259  Volume: 378.375
  Hydrophobic surface: 492.984  Hydrophilic surface: 175.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.