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ASINEX-ZINC00120743

 MMsINC code: MMs00078240
Type: Neutral
Formula: C14H17N2+
SMILES:   [nH+]1c2c(cccc2)c(N2CCCC2)cc1C
InChI:   InChI=1/C14H16N2/c1-11-10-14(16-8-4-5-9-16)12-6-2-3-7-13(12)15-11/h2-3,6-7,10H,4-5,8-9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.304 g/mol  logS: -2.74221  SlogP: 2.56252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888869  Sterimol/B1: 2.06493  Sterimol/B2: 3.40419  Sterimol/B3: 3.62798
  Sterimol/B4: 8.89876  Sterimol/L: 11.7568 
 
 Surface and Volume Properties
  Accessible surface: 446.148  Positive charged surface: 319.21  Negative charged surface: 122.863  Volume: 229.125
  Hydrophobic surface: 404.712  Hydrophilic surface: 41.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00078241
ASINEX-ZINC00120743