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NCID-ZINC04772330

 MMsINC code: MMs02403068
Type: Neutral
Formula: C22H14N2O
SMILES:   O=C(c1ccccc1)c1n[nH]c2c1c1c(c3c2cccc3)cccc1
InChI:   InChI=1/C22H14N2O/c25-22(14-8-2-1-3-9-14)21-19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)20(19)23-24-21/h1-13H,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.367 g/mol  logS: -7.64909  SlogP: 5.1003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940395  Sterimol/B1: 2.77  Sterimol/B2: 4.3823  Sterimol/B3: 5.87776
  Sterimol/B4: 6.53577  Sterimol/L: 15.5793 
 
 Surface and Volume Properties
  Accessible surface: 543.216  Positive charged surface: 256.412  Negative charged surface: 264.01  Volume: 310.875
  Hydrophobic surface: 459.277  Hydrophilic surface: 83.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.