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NCID-ZINC05011210

 MMsINC code: MMs02427667
Type: Neutral
Formula: C18H13N
SMILES:   Nc1cc2c3c4c(ccc3ccc2cc1)cccc4
InChI:   InChI=1/C18H13N/c19-15-10-9-13-6-8-14-7-5-12-3-1-2-4-16(12)18(14)17(13)11-15/h1-11H,19H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.309 g/mol  logS: -6.7394  SlogP: 4.7284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178861  Sterimol/B1: 2.45241  Sterimol/B2: 2.58591  Sterimol/B3: 2.96257
  Sterimol/B4: 7.5668  Sterimol/L: 12.5907 
 
 Surface and Volume Properties
  Accessible surface: 451.017  Positive charged surface: 235.675  Negative charged surface: 184.429  Volume: 246.25
  Hydrophobic surface: 390.666  Hydrophilic surface: 60.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.