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ENAMINE-ZINC06509854

 MMsINC code: MMs01666282
Type: Ionized
Formula: C23H17N2O2-
SMILES:   O=C([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)/p-1/b17-12+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.401 g/mol  logS: -6.06022  SlogP: 3.59285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562502  Sterimol/B1: 2.24338  Sterimol/B2: 3.49161  Sterimol/B3: 3.82818
  Sterimol/B4: 9.43727  Sterimol/L: 18.2025 
 
 Surface and Volume Properties
  Accessible surface: 610.074  Positive charged surface: 324.696  Negative charged surface: 280.067  Volume: 342.875
  Hydrophobic surface: 421.037  Hydrophilic surface: 189.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01666281
ENAMINE-ZINC06509854