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CHEMDIV-ZINC06870183

 MMsINC code: MMs01049865
Type: Neutral
Formula: C20H21N3O4
SMILES:   O(CC)c1ccc(cc1)C1N=C(NC(=O)C1)NC(=O)c1cc(OC)ccc1
InChI:   InChI=1/C20H21N3O4/c1-3-27-15-9-7-13(8-10-15)17-12-18(24)22-20(21-17)23-19(25)14-5-4-6-16(11-14)26-2/h4-11,17H,3,12H2,1-2H3,(H2,21,22,23,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -4.46825  SlogP: 2.5364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036358  Sterimol/B1: 2.28574  Sterimol/B2: 2.56732  Sterimol/B3: 4.02455
  Sterimol/B4: 11.16  Sterimol/L: 17.242 
 
 Surface and Volume Properties
  Accessible surface: 651.473  Positive charged surface: 432.524  Negative charged surface: 218.949  Volume: 346
  Hydrophobic surface: 486.372  Hydrophilic surface: 165.101
 
 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.