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ASINEX-ZINC00828845

 MMsINC code: MMs00184602
Type: Neutral
Formula: C20H21N3O4
SMILES:   O(C)c1cc(ccc1O)C1NC(=O)NC(C)=C1C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C20H21N3O4/c1-11-4-7-14(8-5-11)22-19(25)17-12(2)21-20(26)23-18(17)13-6-9-15(24)16(10-13)27-3/h4-10,18,24H,1-3H3,(H,22,25)(H2,21,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -4.26817  SlogP: 3.07132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183475  Sterimol/B1: 3.98435  Sterimol/B2: 4.46517  Sterimol/B3: 5.24822
  Sterimol/B4: 6.83152  Sterimol/L: 15.522 
 
 Surface and Volume Properties
  Accessible surface: 601.17  Positive charged surface: 381.669  Negative charged surface: 219.501  Volume: 344.375
  Hydrophobic surface: 427.301  Hydrophilic surface: 173.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.