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NCID-ZINC01710062

 MMsINC code: MMs02337306
Type: Neutral
Formula: C15H16N+
SMILES:   [NH+]1(Cc2c(-c3c(C1)cccc3)cccc2)C
InChI:   InChI=1/C15H15N/c1-16-10-12-6-2-4-8-14(12)15-9-5-3-7-13(15)11-16/h2-9H,10-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.3 g/mol  logS: -3.78072  SlogP: 2.4147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132638  Sterimol/B1: 2.26337  Sterimol/B2: 2.80146  Sterimol/B3: 3.74998
  Sterimol/B4: 8.03104  Sterimol/L: 11.9735 
 
 Surface and Volume Properties
  Accessible surface: 425.971  Positive charged surface: 292.286  Negative charged surface: 130.358  Volume: 229.5
  Hydrophobic surface: 379.704  Hydrophilic surface: 46.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs02337307
NCID-ZINC01710062