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ASINEX-ZINC00140764

 MMsINC code: MMs00081642
Type: Neutral
Formula: C11H15N2+
SMILES:   [NH3+]CCc1c2c([nH]c1C)cccc2
InChI:   InChI=1/C11H14N2/c1-8-9(6-7-12)10-4-2-3-5-11(10)13-8/h2-5,13H,6-7,12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.255 g/mol  logS: -1.69017  SlogP: 1.26069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620316  Sterimol/B1: 2.38281  Sterimol/B2: 2.67447  Sterimol/B3: 2.90627
  Sterimol/B4: 7.32812  Sterimol/L: 11.7867 
 
 Surface and Volume Properties
  Accessible surface: 400.278  Positive charged surface: 285.589  Negative charged surface: 110.577  Volume: 191.125
  Hydrophobic surface: 290.807  Hydrophilic surface: 109.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00081643
ASINEX-ZINC00140764