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ENAMINE-ZINC03532285

 MMsINC code: MMs01494352
Type: Neutral
Formula: C24H24N2O4
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(OC(C(=O)c1ccc(cc1)C)C)=O)CCCCC2
InChI:   InChI=1/C24H24N2O4/c1-15-7-9-17(10-8-15)22(27)16(2)30-24(29)18-11-12-19-20(14-18)25-21-6-4-3-5-13-26(21)23(19)28/h7-12,14,16H,3-6,13H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.466 g/mol  logS: -6.00364  SlogP: 4.48302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397834  Sterimol/B1: 2.45197  Sterimol/B2: 3.27323  Sterimol/B3: 5.67997
  Sterimol/B4: 5.77529  Sterimol/L: 21.7392 
 
 Surface and Volume Properties
  Accessible surface: 690.501  Positive charged surface: 420.948  Negative charged surface: 269.553  Volume: 388
  Hydrophobic surface: 562.184  Hydrophilic surface: 128.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.