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ENAMINE-ZINC06882074

 MMsINC code: MMs01710633
Type: Neutral
Formula: C23H22N4O2
SMILES:   O=C(Nc1ccccc1C#N)C(N(CC(=O)Nc1c2c(ccc1)cccc2)C)C
InChI:   InChI=1/C23H22N4O2/c1-16(23(29)26-20-12-6-4-9-18(20)14-24)27(2)15-22(28)25-21-13-7-10-17-8-3-5-11-19(17)21/h3-13,16H,15H2,1-2H3,(H,25,28)(H,26,29)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.455 g/mol  logS: -6.03731  SlogP: 3.60898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880858  Sterimol/B1: 3.25752  Sterimol/B2: 3.2905  Sterimol/B3: 6.55892
  Sterimol/B4: 7.86502  Sterimol/L: 18.96 
 
 Surface and Volume Properties
  Accessible surface: 673.094  Positive charged surface: 386.691  Negative charged surface: 275.589  Volume: 378.25
  Hydrophobic surface: 528.686  Hydrophilic surface: 144.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.