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ENAMINE-ZINC04477653

 MMsINC code: MMs01540576
Type: Neutral
Formula: C22H25N3O4
SMILES:   O1C(CN(CC1C)C(=O)CN1C(=O)C(NC1=O)(C)c1c2c(ccc1)cccc2)C
InChI:   InChI=1/C22H25N3O4/c1-14-11-24(12-15(2)29-14)19(26)13-25-20(27)22(3,23-21(25)28)18-10-6-8-16-7-4-5-9-17(16)18/h4-10,14-15H,11-13H2,1-3H3,(H,23,28)/t14-,15+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -5.01996  SlogP: 2.5541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132466  Sterimol/B1: 2.48281  Sterimol/B2: 5.16663  Sterimol/B3: 5.53302
  Sterimol/B4: 6.72441  Sterimol/L: 16.7669 
 
 Surface and Volume Properties
  Accessible surface: 648.534  Positive charged surface: 408.193  Negative charged surface: 232.069  Volume: 373.125
  Hydrophobic surface: 474.659  Hydrophilic surface: 173.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.