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ENAMINE-ZINC05342073

 MMsINC code: MMs01608023
Type: Neutral
Formula: C19H23N3O5
SMILES:   O=C1N(CC(=O)Nc2ccc(cc2)C(OC)=O)C(=O)NC12CCCCC2C
InChI:   InChI=1/C19H23N3O5/c1-12-5-3-4-10-19(12)17(25)22(18(26)21-19)11-15(23)20-14-8-6-13(7-9-14)16(24)27-2/h6-9,12H,3-5,10-11H2,1-2H3,(H,20,23)(H,21,26)/t12-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.409 g/mol  logS: -4.08556  SlogP: 1.9124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343873  Sterimol/B1: 3.14352  Sterimol/B2: 3.16885  Sterimol/B3: 4.6089
  Sterimol/B4: 6.61017  Sterimol/L: 18.6303 
 
 Surface and Volume Properties
  Accessible surface: 625.445  Positive charged surface: 421.523  Negative charged surface: 203.921  Volume: 342.125
  Hydrophobic surface: 451.849  Hydrophilic surface: 173.596
 
 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.