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NANOSIN-ZINC01884015

 MMsINC code: MMs02199792
Type: Ionized
Formula: C22H14NO2-
SMILES:   O=C([O-])c1ccc(\N=C\c2ccc(cc2)C#Cc2ccccc2)cc1
InChI:   InChI=1/C22H15NO2/c24-22(25)20-12-14-21(15-13-20)23-16-19-10-8-18(9-11-19)7-6-17-4-2-1-3-5-17/h1-5,8-16H,(H,24,25)/p-1/b23-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.359 g/mol  logS: -6.20917  SlogP: 3.20051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216604  Sterimol/B1: 3.20178  Sterimol/B2: 3.62834  Sterimol/B3: 3.70723
  Sterimol/B4: 3.759  Sterimol/L: 22.434 
 
 Surface and Volume Properties
  Accessible surface: 634.222  Positive charged surface: 312.194  Negative charged surface: 322.028  Volume: 325
  Hydrophobic surface: 527.637  Hydrophilic surface: 106.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02199791
NANOSIN-ZINC01884015