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ENAMINE-ZINC06589149

 MMsINC code: MMs01680190
Type: Neutral
Formula: C19H22N4O5
SMILES:   o1nc(NC(=O)CN2C(=O)C(NC2=O)(CCc2ccc(OC)cc2)C)cc1C
InChI:   InChI=1/C19H22N4O5/c1-12-10-15(22-28-12)20-16(24)11-23-17(25)19(2,21-18(23)26)9-8-13-4-6-14(27-3)7-5-13/h4-7,10H,8-9,11H2,1-3H3,(H,21,26)(H,20,22,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.408 g/mol  logS: -3.71065  SlogP: 1.87339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587731  Sterimol/B1: 2.10722  Sterimol/B2: 3.59371  Sterimol/B3: 4.32165
  Sterimol/B4: 10.8742  Sterimol/L: 16.4327 
 
 Surface and Volume Properties
  Accessible surface: 663.222  Positive charged surface: 405.484  Negative charged surface: 257.739  Volume: 355.875
  Hydrophobic surface: 464.925  Hydrophilic surface: 198.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.