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PUBCHEM-ZINC06756950

 MMsINC code: MMs03852725
Type: Neutral
Formula: C21H21N3O4
SMILES:   Oc1ccc(-n2cccc2)cc1C(=O)NC(C(=O)NCc1ccccc1)CO
InChI:   InChI=1/C21H21N3O4/c25-14-18(21(28)22-13-15-6-2-1-3-7-15)23-20(27)17-12-16(8-9-19(17)26)24-10-4-5-11-24/h1-12,18,25-26H,13-14H2,(H,22,28)(H,23,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -3.06808  SlogP: 1.8564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511024  Sterimol/B1: 3.68338  Sterimol/B2: 5.04072  Sterimol/B3: 5.68972
  Sterimol/B4: 6.03303  Sterimol/L: 19.363 
 
 Surface and Volume Properties
  Accessible surface: 673.359  Positive charged surface: 379.636  Negative charged surface: 293.722  Volume: 360.625
  Hydrophobic surface: 479.667  Hydrophilic surface: 193.692
 
 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.