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PUBCHEM-ZINC06475104

 MMsINC code: MMs03755008
Type: Neutral
Formula: C21H21N3O3
SMILES:   OCC(NC(=O)\C=C/c1c2c([nH]c1)cccc2)C(=O)NCc1ccccc1
InChI:   InChI=1/C21H21N3O3/c25-14-19(21(27)23-12-15-6-2-1-3-7-15)24-20(26)11-10-16-13-22-18-9-5-4-8-17(16)18/h1-11,13,19,22,25H,12,14H2,(H,23,27)(H,24,26)/b11-10-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -4.06466  SlogP: 2.241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603631  Sterimol/B1: 3.133  Sterimol/B2: 3.58429  Sterimol/B3: 4.08008
  Sterimol/B4: 6.57962  Sterimol/L: 19.2951 
 
 Surface and Volume Properties
  Accessible surface: 663.398  Positive charged surface: 399.73  Negative charged surface: 258.647  Volume: 353.25
  Hydrophobic surface: 512.694  Hydrophilic surface: 150.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.