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ASINEX-ZINC00099300

 MMsINC code: MMs00074627
Type: Neutral
Formula: C17H19N2+
SMILES:   [nH+]1c2c(n(CCc3ccccc3)c1CC)cccc2
InChI:   InChI=1/C17H18N2/c1-2-17-18-15-10-6-7-11-16(15)19(17)13-12-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.353 g/mol  logS: -3.69763  SlogP: 3.52684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432509  Sterimol/B1: 2.35319  Sterimol/B2: 2.49225  Sterimol/B3: 3.52898
  Sterimol/B4: 8.82519  Sterimol/L: 14.7063 
 
 Surface and Volume Properties
  Accessible surface: 504.063  Positive charged surface: 314.676  Negative charged surface: 189.387  Volume: 274.5
  Hydrophobic surface: 435.874  Hydrophilic surface: 68.189
 
 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


MMs00074628
ASINEX-ZINC00099300