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CHEMDIV-ZINC06725094

 MMsINC code: MMs01002186
Type: Neutral
Formula: C20H23N3O4
SMILES:   O(C)c1cc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NC(CC)C)ccc1
InChI:   InChI=1/C20H23N3O4/c1-4-13(2)21-18(24)20(26)16-10-5-6-11-17(16)22-19(25)23(20)14-8-7-9-15(12-14)27-3/h5-13,26H,4H2,1-3H3,(H,21,24)(H,22,25)/t13-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.421 g/mol  logS: -4.20102  SlogP: 3.1186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206162  Sterimol/B1: 2.61862  Sterimol/B2: 3.43771  Sterimol/B3: 5.02915
  Sterimol/B4: 8.04543  Sterimol/L: 15.2305 
 
 Surface and Volume Properties
  Accessible surface: 586.752  Positive charged surface: 384.922  Negative charged surface: 201.83  Volume: 350.75
  Hydrophobic surface: 443.416  Hydrophilic surface: 143.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.