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ENAMINE-ZINC06509854

 MMsINC code: MMs01666281
Type: Neutral
Formula: C23H18N2O2
SMILES:   OC(=O)c1c2CC(C\C(\c2nc2c1cccc2)=C\c1ccc(cc1)C#N)C
InChI:   InChI=1/C23H18N2O2/c1-14-10-17(12-15-6-8-16(13-24)9-7-15)22-19(11-14)21(23(26)27)18-4-2-3-5-20(18)25-22/h2-9,12,14H,10-11H2,1H3,(H,26,27)/b17-12+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.409 g/mol  logS: -5.79977  SlogP: 4.92755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411726  Sterimol/B1: 2.20999  Sterimol/B2: 2.78082  Sterimol/B3: 3.60777
  Sterimol/B4: 9.26213  Sterimol/L: 18.1141 
 
 Surface and Volume Properties
  Accessible surface: 604.903  Positive charged surface: 333.674  Negative charged surface: 265.693  Volume: 343.875
  Hydrophobic surface: 404.628  Hydrophilic surface: 200.275
 
 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


MMs01666282
ENAMINE-ZINC06509854