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ENAMINE-ZINC06315862

 MMsINC code: MMs01661426
Type: Neutral
Formula: C23H15N3O2
SMILES:   O1c2c(cccc2)C(c2c1cccc2)C(=O)C(C#N)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H15N3O2/c24-13-16(23-25-17-9-3-4-10-18(17)26-23)22(27)21-14-7-1-5-11-19(14)28-20-12-6-2-8-15(20)21/h1-12,16,21H,(H,25,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.392 g/mol  logS: -6.27549  SlogP: 4.67698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904635  Sterimol/B1: 2.63386  Sterimol/B2: 2.85243  Sterimol/B3: 4.38868
  Sterimol/B4: 9.43207  Sterimol/L: 15.4538 
 
 Surface and Volume Properties
  Accessible surface: 604.449  Positive charged surface: 312.994  Negative charged surface: 291.454  Volume: 340.75
  Hydrophobic surface: 499.795  Hydrophilic surface: 104.654
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.