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IBS-ZINC00146408

 MMsINC code: MMs01730863
Type: Neutral
Formula: C19H12N2
SMILES:   n1c2-c3c4c(-c2nc2c1cc(cc2)C)cccc4ccc3
InChI:   InChI=1/C19H12N2/c1-11-8-9-15-16(10-11)21-19-14-7-3-5-12-4-2-6-13(17(12)14)18(19)20-15/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.319 g/mol  logS: -6.18074  SlogP: 4.73882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0033188  Sterimol/B1: 2.09763  Sterimol/B2: 2.51092  Sterimol/B3: 4.19551
  Sterimol/B4: 5.59709  Sterimol/L: 15.178 
 
 Surface and Volume Properties
  Accessible surface: 496.464  Positive charged surface: 262.919  Negative charged surface: 210.795  Volume: 266
  Hydrophobic surface: 441.227  Hydrophilic surface: 55.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.