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CHEMBRIDGE-ZINC04868050

 MMsINC code: MMs00806184
Type: Neutral
Formula: C20H21N3O4
SMILES:   O(C)c1cc(ccc1O)C1NC(=O)NC(C)=C1C(=O)NCc1ccccc1
InChI:   InChI=1/C20H21N3O4/c1-12-17(19(25)21-11-13-6-4-3-5-7-13)18(23-20(26)22-12)14-8-9-15(24)16(10-14)27-2/h3-10,18,24H,11H2,1-2H3,(H,21,25)(H2,22,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -3.73829  SlogP: 2.707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264465  Sterimol/B1: 2.19513  Sterimol/B2: 4.02201  Sterimol/B3: 5.18554
  Sterimol/B4: 10.1663  Sterimol/L: 14.4018 
 
 Surface and Volume Properties
  Accessible surface: 599.104  Positive charged surface: 372.214  Negative charged surface: 226.89  Volume: 344.5
  Hydrophobic surface: 414.555  Hydrophilic surface: 184.549
 
 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.