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ENAMINE-ZINC02653777

 MMsINC code: MMs01277259
Type: Neutral
Formula: C22H21N3O5
SMILES:   o1nc(NC(=O)COC(=O)C(NC(=O)c2ccccc2)Cc2ccccc2)cc1C
InChI:   InChI=1/C22H21N3O5/c1-15-12-19(25-30-15)24-20(26)14-29-22(28)18(13-16-8-4-2-5-9-16)23-21(27)17-10-6-3-7-11-17/h2-12,18H,13-14H2,1H3,(H,23,27)(H,24,25,26)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=107.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.426 g/mol  logS: -5.03598  SlogP: 2.50599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025323  Sterimol/B1: 2.86198  Sterimol/B2: 3.76751  Sterimol/B3: 5.08956
  Sterimol/B4: 6.54995  Sterimol/L: 20.6368 
 
 Surface and Volume Properties
  Accessible surface: 690.677  Positive charged surface: 395.474  Negative charged surface: 295.204  Volume: 377.5
  Hydrophobic surface: 547.254  Hydrophilic surface: 143.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.