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CHEMDIV-ZINC01467943

 MMsINC code: MMs00866556
Type: Tautomer
Formula: C23H20N4
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C)C(CC=C)=C2NCc1ccccc1
InChI:   InChI=1/C23H20N4/c1-3-9-18-16(2)19(14-24)23-26-20-12-7-8-13-21(20)27(23)22(18)25-15-17-10-5-4-6-11-17/h3-8,10-13,25H,1,9,15H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.441 g/mol  logS: -6.0528  SlogP: 5.14788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710143  Sterimol/B1: 2.91692  Sterimol/B2: 4.33252  Sterimol/B3: 4.70512
  Sterimol/B4: 8.47295  Sterimol/L: 15.0738 
 
 Surface and Volume Properties
  Accessible surface: 600.992  Positive charged surface: 322.493  Negative charged surface: 278.499  Volume: 356.625
  Hydrophobic surface: 454.636  Hydrophilic surface: 146.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00866555
CHEMDIV-ZINC01467943