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ENAMINE-ZINC03462580

 MMsINC code: MMs01457998
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(C(=O)C(NC(=O)c1ccccc1)C(C)C)CC(=O)Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C22H24N2O5/c1-14(2)20(24-21(27)17-7-5-4-6-8-17)22(28)29-13-19(26)23-18-11-9-16(10-12-18)15(3)25/h4-12,14,20H,13H2,1-3H3,(H,23,26)(H,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.97863  SlogP: 2.8255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403597  Sterimol/B1: 2.45805  Sterimol/B2: 3.98578  Sterimol/B3: 4.63128
  Sterimol/B4: 5.75808  Sterimol/L: 22.5572 
 
 Surface and Volume Properties
  Accessible surface: 695.013  Positive charged surface: 403.213  Negative charged surface: 291.8  Volume: 380.875
  Hydrophobic surface: 514.287  Hydrophilic surface: 180.726
 
 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.