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ENAMINE-ZINC06509297

 MMsINC code: MMs01665672
Type: Neutral
Formula: C22H23N3O4
SMILES:   O1CCC2(NC(=O)N(CC(=O)NCC(C)c3ccccc3)C2=O)c2c1cccc2
InChI:   InChI=1/C22H23N3O4/c1-15(16-7-3-2-4-8-16)13-23-19(26)14-25-20(27)22(24-21(25)28)11-12-29-18-10-6-5-9-17(18)22/h2-10,15H,11-14H2,1H3,(H,23,26)(H,24,28)/t15-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -4.40709  SlogP: 2.4476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505248  Sterimol/B1: 2.63556  Sterimol/B2: 3.45429  Sterimol/B3: 5.09148
  Sterimol/B4: 7.17528  Sterimol/L: 19.7967 
 
 Surface and Volume Properties
  Accessible surface: 664.273  Positive charged surface: 404.41  Negative charged surface: 259.863  Volume: 371.875
  Hydrophobic surface: 512.292  Hydrophilic surface: 151.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.