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PUBCHEM-ZINC05162820

 MMsINC code: MMs03218358
Type: Neutral
Formula: C19H11N
SMILES:   n1c2c3c4c(ccc3c3c1cccc3)cccc4cc2
InChI:   InChI=1/C19H11N/c1-2-7-16-14(6-1)15-10-8-12-4-3-5-13-9-11-17(20-16)19(15)18(12)13/h1-11H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.304 g/mol  logS: -7.02736  SlogP: 5.1322  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.6239e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.10078  Sterimol/B3: 3.95392
  Sterimol/B4: 6.17917  Sterimol/L: 14.1543 
 
 Surface and Volume Properties
  Accessible surface: 453.517  Positive charged surface: 213.84  Negative charged surface: 206.464  Volume: 254.25
  Hydrophobic surface: 428.277  Hydrophilic surface: 25.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.