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ENAMINE-ZINC04828121

 MMsINC code: MMs01553990
Type: Neutral
Formula: C23H25N3O4
SMILES:   O(C(=O)c1ccc(NC(=O)CC#N)cc1)C(C(=O)Nc1ccccc1C(CC)C)C
InChI:   InChI=1/C23H25N3O4/c1-4-15(2)19-7-5-6-8-20(19)26-22(28)16(3)30-23(29)17-9-11-18(12-10-17)25-21(27)13-14-24/h5-12,15-16H,4,13H2,1-3H3,(H,25,27)(H,26,28)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -6.25776  SlogP: 4.23628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282226  Sterimol/B1: 2.05888  Sterimol/B2: 2.42716  Sterimol/B3: 4.98233
  Sterimol/B4: 8.42763  Sterimol/L: 21.9347 
 
 Surface and Volume Properties
  Accessible surface: 729.346  Positive charged surface: 435.598  Negative charged surface: 293.748  Volume: 398.875
  Hydrophobic surface: 482.198  Hydrophilic surface: 247.148
 
 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.