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NCID-ZINC01667109

 MMsINC code: MMs02303266
Type: Neutral
Formula: C14H14N+
SMILES:   [NH3+]C1(c2c(-c3c1cccc3)cccc2)C
InChI:   InChI=1/C14H13N/c1-14(15)12-8-4-2-6-10(12)11-7-3-5-9-13(11)14/h2-9H,15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.273 g/mol  logS: -3.9014  SlogP: 2.4839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117292  Sterimol/B1: 2.13331  Sterimol/B2: 2.4393  Sterimol/B3: 4.56318
  Sterimol/B4: 6.83133  Sterimol/L: 11.9996 
 
 Surface and Volume Properties
  Accessible surface: 401.341  Positive charged surface: 246.829  Negative charged surface: 145.742  Volume: 214
  Hydrophobic surface: 330.457  Hydrophilic surface: 70.884
 
 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


MMs02303267
NCID-ZINC01667109