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ASINEX-ZINC00142398

 MMsINC code: MMs00081831
Type: Neutral
Formula: C11H15N2+
SMILES:   [NH3+]Cc1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C11H14N2/c1-7-8(2)13-11-4-3-9(6-12)5-10(7)11/h3-5,13H,6,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.255 g/mol  logS: -1.78917  SlogP: 1.79304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478612  Sterimol/B1: 2.03831  Sterimol/B2: 2.48619  Sterimol/B3: 2.8568
  Sterimol/B4: 6.8614  Sterimol/L: 12.3093 
 
 Surface and Volume Properties
  Accessible surface: 406.447  Positive charged surface: 288.595  Negative charged surface: 112.287  Volume: 192.125
  Hydrophobic surface: 297.515  Hydrophilic surface: 108.932
 
 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


MMs00081832
ASINEX-ZINC00142398