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NCID-ZINC01858498

 MMsINC code: MMs02372831
Type: Neutral
Formula: C18H16N2
SMILES:   [nH]1c2C3Nc4c(C3CCc2c2c1cccc2)cccc4
InChI:   InChI=1/C18H16N2/c1-3-7-15-11(5-1)13-9-10-14-12-6-2-4-8-16(12)20-18(14)17(13)19-15/h1-8,13,17,19-20H,9-10H2/t13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.34 g/mol  logS: -3.83613  SlogP: 4.45997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2112  Sterimol/B1: 2.66785  Sterimol/B2: 3.9406  Sterimol/B3: 5.02586
  Sterimol/B4: 5.63934  Sterimol/L: 13.1053 
 
 Surface and Volume Properties
  Accessible surface: 477.016  Positive charged surface: 301.87  Negative charged surface: 169.302  Volume: 261.25
  Hydrophobic surface: 430.718  Hydrophilic surface: 46.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.