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ENAMINE-ZINC05416575

 MMsINC code: MMs01610637
Type: Neutral
Formula: C24H22N2O4
SMILES:   O(CC(O)=O)c1ccc(cc1OC)C1N(N=C(C1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H22N2O4/c1-29-23-14-18(12-13-22(23)30-16-24(27)28)21-15-20(17-8-4-2-5-9-17)25-26(21)19-10-6-3-7-11-19/h2-14,21H,15-16H2,1H3,(H,27,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.45 g/mol  logS: -5.27655  SlogP: 4.6098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238743  Sterimol/B1: 2.08522  Sterimol/B2: 4.40432  Sterimol/B3: 8.46942
  Sterimol/B4: 8.85595  Sterimol/L: 17.1416 
 
 Surface and Volume Properties
  Accessible surface: 694.468  Positive charged surface: 438.056  Negative charged surface: 256.412  Volume: 386.375
  Hydrophobic surface: 564.352  Hydrophilic surface: 130.116
 
 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


MMs01610638
ENAMINE-ZINC05416575