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PUBCHEM-ZINC05679469

 MMsINC code: MMs03345301
Type: Neutral
Formula: C23H21N3O3
SMILES:   O=C\1N(C(C)c2ccccc2)C(=O)NC(=O)/C/1=C/c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C23H21N3O3/c1-3-25-14-17(18-11-7-8-12-20(18)25)13-19-21(27)24-23(29)26(22(19)28)15(2)16-9-5-4-6-10-16/h4-15H,3H2,1-2H3,(H,24,27,29)/b19-13-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -5.31134  SlogP: 4.2461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145189  Sterimol/B1: 2.56712  Sterimol/B2: 3.01919  Sterimol/B3: 5.95641
  Sterimol/B4: 9.08866  Sterimol/L: 15.3252 
 
 Surface and Volume Properties
  Accessible surface: 619.445  Positive charged surface: 356.832  Negative charged surface: 258.412  Volume: 368.875
  Hydrophobic surface: 455.768  Hydrophilic surface: 163.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.