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IFLAB-ZINC05257675

 MMsINC code: MMs02086738
Type: Neutral
Formula: C20H25N3O4
SMILES:   O(C)c1ccccc1NCCNC(CC(=O)Nc1ccc(cc1)C)C(O)=O
InChI:   InChI=1/C20H25N3O4/c1-14-7-9-15(10-8-14)23-19(24)13-17(20(25)26)22-12-11-21-16-5-3-4-6-18(16)27-2/h3-10,17,21-22H,11-13H2,1-2H3,(H,23,24)(H,25,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -3.34677  SlogP: 2.48712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891823  Sterimol/B1: 2.06843  Sterimol/B2: 4.05347  Sterimol/B3: 5.51941
  Sterimol/B4: 11.3582  Sterimol/L: 17.7563 
 
 Surface and Volume Properties
  Accessible surface: 694.739  Positive charged surface: 474.174  Negative charged surface: 220.565  Volume: 362.625
  Hydrophobic surface: 544.26  Hydrophilic surface: 150.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.