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PUBCHEM-ZINC00641988

 MMsINC code: MMs02718611
Type: Neutral
Formula: C23H18N4O
SMILES:   O1C2=CC(c3c(C2=Nc2c1cc(N(CC)CC)cc2)cccc3)=C(C#N)C#N
InChI:   InChI=1/C23H18N4O/c1-3-27(4-2)16-9-10-20-21(11-16)28-22-12-19(15(13-24)14-25)17-7-5-6-8-18(17)23(22)26-20/h5-12H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=149.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.424 g/mol  logS: -6.68319  SlogP: 4.74427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254347  Sterimol/B1: 2.11988  Sterimol/B2: 3.90962  Sterimol/B3: 4.46474
  Sterimol/B4: 8.08762  Sterimol/L: 17.3565 
 
 Surface and Volume Properties
  Accessible surface: 629.473  Positive charged surface: 365.893  Negative charged surface: 263.579  Volume: 356.125
  Hydrophobic surface: 423.714  Hydrophilic surface: 205.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.