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CHEMBLOCK-ZINC00034510

 MMsINC code: MMs00486777
Type: Tautomer
Formula: C21H20N2O3
SMILES:   O(C)c1cc(ccc1)C(=O)\C=C/1\NCC2N(CCc3c2cccc3)C\1=O
InChI:   InChI=1/C21H20N2O3/c1-26-16-7-4-6-15(11-16)20(24)12-18-21(25)23-10-9-14-5-2-3-8-17(14)19(23)13-22-18/h2-8,11-12,19,22H,9-10,13H2,1H3/b18-12+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -4.24567  SlogP: 2.58647  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0291537  Sterimol/B1: 3.31491  Sterimol/B2: 3.31861  Sterimol/B3: 3.40546
  Sterimol/B4: 5.17448  Sterimol/L: 19.4426 
 
 Surface and Volume Properties
  Accessible surface: 600.918  Positive charged surface: 402.957  Negative charged surface: 197.961  Volume: 331.125
  Hydrophobic surface: 511.227  Hydrophilic surface: 89.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00486776
CHEMBLOCK-ZINC00034510