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ENAMINE-ZINC03600844

 MMsINC code: MMs01521119
Type: Neutral
Formula: C22H23N3O4
SMILES:   O(C)c1ccc(cc1)CNC(=O)CN1C(=O)C2(NC1=O)CCCc1c2cccc1
InChI:   InChI=1/C22H23N3O4/c1-29-17-10-8-15(9-11-17)13-23-19(26)14-25-20(27)22(24-21(25)28)12-4-6-16-5-2-3-7-18(16)22/h2-3,5,7-11H,4,6,12-14H2,1H3,(H,23,26)(H,24,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -4.6941  SlogP: 2.67287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615028  Sterimol/B1: 4.10817  Sterimol/B2: 4.2731  Sterimol/B3: 4.4763
  Sterimol/B4: 5.90852  Sterimol/L: 20.0224 
 
 Surface and Volume Properties
  Accessible surface: 668.199  Positive charged surface: 437.765  Negative charged surface: 230.435  Volume: 370.75
  Hydrophobic surface: 526.739  Hydrophilic surface: 141.46
 
 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.