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COMGENEX-ZINC04459796

 MMsINC code: MMs01140556
Type: Neutral
Formula: C19H23N3O4
SMILES:   O=C1NC(C(C(OCC)=O)=C(N1C)C)c1cc(NC(=O)C2CC2)ccc1
InChI:   InChI=1/C19H23N3O4/c1-4-26-18(24)15-11(2)22(3)19(25)21-16(15)13-6-5-7-14(10-13)20-17(23)12-8-9-12/h5-7,10,12,16H,4,8-9H2,1-3H3,(H,20,23)(H,21,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.41 g/mol  logS: -3.24973  SlogP: 2.6638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735398  Sterimol/B1: 2.37044  Sterimol/B2: 2.93572  Sterimol/B3: 4.15648
  Sterimol/B4: 7.96142  Sterimol/L: 16.6217 
 
 Surface and Volume Properties
  Accessible surface: 600.778  Positive charged surface: 403.283  Negative charged surface: 197.495  Volume: 340.75
  Hydrophobic surface: 418.953  Hydrophilic surface: 181.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.